Mohanty V;Cheruku R;Vijayan L;Govindaraj G
021084 Mohanty V;Cheruku R;Vijayan L;Govindaraj G (Physics Dep, School of Physical, Chemical and Applied Sciences, Pondicherry Univ, Pondicherry, Email: ggraj_7@yahoo.com) : Synthesis, structure and electrical conductivity studies of inverse spinel Li0.5Fe2.5O4. Indian J pure appl Phys 2013, 51(5), 381-4.
The nano-crystalline Li0.5Fe2.5O4 material by solution combustion technique has been synthesized. X-ray diffraction (XRD) method is employed to validate the structure and phase purity. The electrical relaxation studies have been represented with modulus and impedance at different temperatures. The dc conductivity and hopping frequency are thermally activated and their activation energies are found to be in the range 0.64-0.59 eV.
7 illus, 11 ref
Mishra R K;Verma P K;Mishra L K
021083 Mishra R K;Verma P K;Mishra L K (Physics Dep, Magadh Univ, Bodh Gaya-824 234, Email: muphysicslkm@gmail.com) : Evaluation of ground state energy of two dimensional liquid <. Int J chem Sci 2012, 10(1), 88-97.
Using theoretical formulation of Chung-In Um et al., the ground state energy of two-dimensional liquid He interacting through Lenard-Jones and Aziz potential were calculated at various densities. Our theoretical result indicates that ground state energy of two dimensional liquid 4He interacting with Aziz potential is close to GFMC calculation.
2 tables, 21 ref
Mishra P K;Mishra J;Khare P K
021082 Mishra P K;Mishra J;Khare P K (Applied Physics Dep, Amity School of Applied Sciences, Amity University, Madhya Pradesh, Gwalior, Madhya Pradesh, Email: pmishra@gwa.amity.edu) : Electrical conduction and transient currents of pure and malachite green doped polyvinyl carbazole samples. Invertis J Sci Technol 2012, 5(3), 138-42.
Studies on time dependent polarization effects along with electrical conduction and transient charging and discharging currents were investigated in organic polymers. Accumulation of charge carriers near the electrodes or trapping in the bulk may be the basic reason of polarization of polymeric materials and dipolar orientations. Under certain conditions space charge polarization may also be contributed by additional charge carriers provided by injection from the electrodes. It has been observed experimentally that space charge relaxations and dipolar reorientation are dominant mechanisms for the observed current transients. The discharging currents are observed to be consistent with Curie-Von Schweildler Law characteristics with different slopes in short and long time regions. This further confirms that the P-F mechanism is the operative conduction mechanism.
Mishra A K;Mishra L K
021081 Mishra A K;Mishra L K (Physics Dep, Magadh Univ, Bodh Gaya-824 234, Email: muphysicslkm@gmail.com) : Study of isotope effect and evaluation of critical exponent 'α' of high Tc superconductor. Int J chem Sci 2012, 10(1), 221-7.
Using the theoretical model of S. Yoksan, we have studied the isotope effect in high Tc superconductors. This model takes into account the nearest neighbor interlayer hopping. Our theoretical results indicate that the value of isotope exponent a of high Tc superconductor is very small.
1 table, 24 ref
Malik A;Fakir Chand;Hitender Kumar;Mishra S C
021080 Malik A;Fakir Chand;Hitender Kumar;Mishra S C (Physics Dep, Kurukshetra University, Kunukshetra-136 199, Email: fchand@kuk.ac.in) : Exact solutions of some physical models using the (G'/G)-expansion method. Pramana J Phys 2012, 78(4), 513-29.
The (G'/G)-expansion method and its simplified version are used to obtain generalized travelling wave solutions of five nonlinear evolution equations (NLEEs) of physical importance, viz. the (2+1)-dimensional Maccari system, the Pochhammer-Chree equation, the Newell-Whitehead equation, the Fitzhugh-Nagumo equation and the Burger-Fisher equation. A variety of special solutions like periodic, kink-antikink solitons, bell-type solitons etc. can easily be derived from the general results. Three-dimensional profile plots of some of the solutions are also drawn.
5 illus, 43 ref
Kumar S;Prasad D;Mishra L K
021079 Kumar S;Prasad D;Mishra L K (Physics Dep, Magadh Univ, Bodh Gaya-824 234, Email: muphysicslkm@gmail.com) : Evaluation of Al concentration dependence of Tc in two gap nature of Mg1-xAlxB2 superconductor. Int J chem Sci 2012, 10(1), 269-75.
Evaluated the Al concentration of Tc using electron phonon coupling constant and coulomb pseudo potential. The theoretically evaluated results show that as doping concentration x (Al concentration) increases the zero field Tc decreases. This study shows that the σ bands collapsed gradually with Al doping due to the increase in the number of electrons. It was found that in all doping concentration the σ bands were dirtier than the π bands.
3 tables, 30 ref
Kumar A;Singh M K;Mishra L K
021078 Kumar A;Singh M K;Mishra L K (Physics Dep, Magadh Univ, Bodh Gaya-8247234, Email: muphysicslkm@gmail.com) : Evaluation of effective mass (m/mo) of electron as a function of concentration of electrons in n-channel inversion layer. Int J chem Sci 2012, 10(1), 331-41.
Using two theoretical models (Ando formalism and Vinter formalism) an evaluation of effective mass (m/mo) of electron as a function of N, (concentration of electrons) in n-channel inversion layer has been performed. Our theoretical result of (m/m0) decreases with Ns as per experimental observation. However, the theoretical values evaluated from Ando formalism are in better agreement with the experimental data.
4 tables, 36 ref
Kalaivani S;Rugmini Radhakrishnan S; Selvakumar B
021077 Kalaivani S;Rugmini Radhakrishnan S; Selvakumar B (Vivekanandha College of Arts and Science for Women, Tiruchengode, Nammakkal-637 205) : Performance analysis of a double slope step type acrylic top cover solar still. Res Highlight 2012, 22(4), 293-301.
Double slope step type solar still of area 1 m2 is constructed using a single piece of mild steel and its performance has been analysed. Acrylic cover with 10 slope ensures a very good transmission of solar radiation inside the still. An attempt has also been made to find out the heat transfer coefficients such as internal and external heat transfer modes and thermophysical properties such as dynamic viscosity, density, thermal conductivity, latent heat of evaporation and saturated vapour pressure for active solar distillation system. It is observed that the distillate output (the yield) increases significantly with the top cover cooling study. The distillate water productivity is in the range of 1.758 litres to 1.805 litres per day for still performance study. Similarly the instantaneous efficiency for still performance study is in the range of 17.84 per cent to 18.25 per cent.
6 illus, 1 table, 6 ref
Joge P;Kanchan D K;Sharma P;Gondaliya N
021076 Joge P;Kanchan D K;Sharma P;Gondaliya N (Physics Dep, Faculty of Science, The M S Baroda Univ, Vadodara-390 002, Email: dkkanchan.ssi@gmail.com) : Effect of nano-filler on electrical properties of PVA-PEO blend polymer electrolyte. Indian J pure appl Phys 2013, 51(5), 350-3.
Solid polymer blend electrolyte system is formed using polyvinyl alcohol (PVA) and polyethylene oxide (PEO) as the host polymers. The blend films are plasticized using poly ethylene glycol (PEG) and doped with silver nitrate (AgNO3) salt. Aluminum :0xide (alumina) (Al2O3) is used as nano-filler in the preparation of the blends. The effect of filler on melting temperatures (Tm), crystallinity as well as conductivity has been studied. Variation in crystallinity and thermal properties of polymer blend samples have been studied using X-ray diffraction (XRD) and differential scanning calorimetry (DSC), respectively. The impedance spectroscopy has been employed to measure conductivity in the polymer samples.
4 illus, 18 ref
Jagjeet Kaur Dubey V;Suryanarayana N S;Murthy K V R
021075 Jagjeet Kaur Dubey V;Suryanarayana N S;Murthy K V R (Physics Dep, Govt. Vishwanath Yadav Tamaskar Post Graduate Autonomous College, Durg-491 001, Email: jsvikasdubey@gmail.com) : Effect of annealing temperature of beta irradiated limestone. Invertis J Sci Technol 2012, 5(3), 162-6.
Samples of high purity limestone powder were annealed in air atmosphere in the temperature range 200, 400, 600 and 800°C and in atmospheric pressure. The samples were subsequently irradiated and the effect of the annealing temperature on the thermoluminescence (TL) of the samples was studied. The samples were irradiated with Sr-90 beta source giving a dose of 10Gy and the heating rate used for TL measurements are 6.66°C/sec was described. The samples displayed good TL peaks at 123, 128, 128 and 130°C respectively and the corresponding activation energy (E) values and frequency factor are calculated. Samples were characterized by X-ray diffraction.
Hosseini Farzad M
021074 Hosseini Farzad M (Physics Dep, College of Science, University of Shiraz, Shiraz, 71454, Iran, Email: farzad@susc.ac.ir) : Light squeezingin optical parametric amplification beyond the slowly-varying amplitude approximation. Pramana J Phys 2012, 78(4), 595-612.
Optical parametric amplification (OPA) described usually by the coupled-wave equations with the first-order derivatives of the signal and idler waves, is solved under the slowly-varying amplitude approximation (SVA). In this article, by keeping the second-order derivatives in the coupled-wave equations, and obtained an analytical solution for the output signal and idler waves up to the first order of (k/k)1; the ratio of coupling constant to the wave number. Furthermore, here the signal and the idler waves are distinguished only by their polarizations with the same frequency. Light squeezing is observed in normally ordered variances of the two quadrature operators of the output combined mode when plotted against kL, where k is the coupling constant and L the interaction length. The variances have different signs for a range of values of kL and their variations are in opposite directions and also show that this property is strongly dependent on the relative refractive index of the medium (n). It is worth mentioning that the relative index dependency is not an explicit feature in squeezing of OPA under SVA approximation. Furthermore, the squeezing vanishes when n → 1 and k/k → 0.
11 illus, 18 ref
Hazarika B J;Choudhury D K
021073 Hazarika B J;Choudhury D K (Physics Dep, Pandu College, Guwahati-781 012, Email: bh53033@gmail.com) : Isgur-wise function in a quantum chromodynamics-inspired potential model with confinement as parent in the variationally improved perturbation theory. Pramana J Phys 2012, 78(4), 555-64.
Recently reported the calculation of slope and curvature of Isgur-Wise function based on variationally improved perturbation theory (VIPT) in a quantum chromodynamics (QCD)-inspired potential model. In that work, Coulombic potential was taken as the parent while the linear one as the perturbation. In this work, we choose the linear one as the parent with Coulombic one as the perturbation and see the consequences.
7 tables, 37 ref
Hady M A;Necklawi M;Fahim A;Bahrawi M;Farid N
021072 Hady M A;Necklawi M;Fahim A;Bahrawi M;Farid N (Dimensional Metrology, National Institute for Standards, Tersa St, Haram, P.O.B 136, Giza-12211, Egypt) : Speckle photography in measuring thermal expansion. MAPAN 2012, 27(3), 133-7.
Sufficient information on status and behavior of a material used in establishing bridges, rails, and buildings, is of a special significance. In the present work, the material's thermal expansion is the parameter of particular interest. Multiple wavelength speckle photography with digital recording system is a reliable technique for nondestructive testing. The thermal expansion coefficients of different materials such as steel, copper, and aluminum are measured during heating process. Temperature increase causes variation in interference fringes' separation and direction for each wavelength. The Young's fringes produced by the Fourier transformation of the combined speckle patterns are analyzed and the results are in good precision. The percentage error in the measured thermal expansion values is 3 % which indicate the effectiveness of the proposed system for this purpose.
5 illus, 11 ref
Gupta N;Dalvi A
021071 Gupta N;Dalvi A (Physics Dep, Birla Institute of Technology and Science, Pilani-333 031, Email: adalvi@pilani.bits-pilani.ac.in) : Structural and electrical transport in CuI substituted AgI-oxysalt glass-ceramic nanocomposites formed during crystallization. Indian J pure appl Phys 2013, 51(5), 328-30.
Electrical transport in CuIxAgI1-x-Ag2O-V2O5 glassy system has been studied for temperatures Tg≤T≤ Tc. The XRD and DSC results suggest multiple crystallizations in this system. The electrical conductivity-temperature cycles are obtained for all the compositions and the conductivity behaviour for T≥ Tc is explained using a crystallite by pass model.
5 illus, 7 ref
Govindaraj G
021070 Govindaraj G (Physics Dep, School of Physical, Chemical and Applied Sciences, Pondicheery Univ, R V Nagar, Kalapet, Pondicheery-605 014, Email: ggraj_7@yahoo.com) : Coupled fast and slow relaxation dynamics in ion conduction g solids. Indian J pure appl Phys 2013, 51(5), 289-95.
The observations of slow relaxation process within a wide range of timescales larger than microscopic vibrational times are well established in the motion of charged defects in ionic and electronic solids. A complex relaxation time function φ*(t)=exp[-(t/τ)Γ*] is proposed, where Γ* = (iτ)1-g, the relaxation time τ (referred as fast relaxation time) and Γ* delays the fast relaxation time τ to τg (referred as slow relaxation time), g is an exponent 0
6 illus, 22 ref
Ghosal S;Ray R;Ballabh T K;Tarafdar S
021069 Ghosal S;Ray R;Ballabh T K;Tarafdar S (Physics Dep, Jadavpur Univ, Kolkata-700 032, Email: rumaray@yahoo.co.in) : Diffusion and conduction in gamma irradiated solid polymer electrolytes by fractal model structure. Indian J pure appl Phys 2013, 51(5), 324-7.
Gamma irradiation changes the polymer microstructure and improves the ionic conductivity of Solid Polymer Electrolyte's (SPE). The present paper introduces a deterministic fractal model of polymer molecules to study the effect of gamma irradiation on it. The effect of irradiation is implemented by repeated scission of molecules resulting in variation in polymer morphology. The ionic conductivity is assumed to be proportional to the effective velocity of ions. The velocity is calculated considering the trapping effect due to the random movement of ions through the large fractal polymer molecules and the segmental motion of the branches. Calculated conductivity is compared with the experimental curves which show a qualitative agreement.
5 illus, 18 ref
Gedam S K;Khandale A P;Bhoga S S
021068 Gedam S K;Khandale A P;Bhoga S S (Physics Dep, RTM Nagpur Univ, Nagpur-440 033, Email: msrl.physics1@gmail.com) : Development of solid proton conductors based on doped polyvinyl alcohol. Indian J pure appl Phys 2013, 51(5), 367-71.
The different ammonium salts are added in polyvinyl acetate to increase the proton conductivity. Amongst all the added salts, ammonium nitrate salt addition gives maximum conductivity with minimum activation energy. Salt addition increases the amorphocity in turn the molecular weight. Enhanced conductivity with increased hydrogen concentration and relative humidity suggest H+ mobility through complex polymer electrolyte.
7 illus, 1 table, 31 ref
Dey A;Karan S;De S K
021067 Dey A;Karan S;De S K (NO, Garh Raipur High School, Raipur, Bankura-722 134, Email: msskd@iacs.res.in) : Effect of nanoadditives on ionic conductivity of solid polymer electrolyte. Indian J pure appl Phys 2013, 51(5), 281-8.
Solid composite polymer electrolytes consisting of high molecular weight polyethylene oxide (PEO) with potassium iodide (KI) and sodium perchlorate (NaClO4) as electrolyte salts and cerium oxide (CeO2) and zirconium oxide (ZrO2) nanoparticles, respectively, as fillers have been prepared by standard solution cast technique. In the present work, PEO15-KI-CeO2 electrolytes have been prepared over a range of CeO2 content with particle size -10 nm, whereas PEO25-NaClO4-ZrO2 electrolytes have been synthesized with various particle sizes of nano ZrO2 keeping the concentration constant to investigate the effect on the ionic conductivity.
10 illus, 4 tables, 34 ref
Dabas P;Hariharan K
021066 Dabas P;Hariharan K (Physics Dep, Indian Institute of Technology Madras, Chennai-600 036, Email: haran@iitm.ac.in) : Electronic absorption studies on CO<. Indian J pure appl Phys 2013, 51(5), 331-5.
The optical absorption studies on cobalt doped binary lithium phosphate glasses yLi2O-(100-y)P2O5 reveal a mixed octahedral and tetrahedral coordination for the cation sites through the characteristic bands 4T1 (F) → 4T1 (P) at -530 nm and 4A2 (F) → 4T1 (P) at -580 nm. The glasses show an increase in the number of tetrahedral sites as the modifier concentration increases which may be attributed to the increased optical basicity of the glasses. An enhancement in the ionic conductivity with increase in the dopant (Co2+) concentration is observed in the glasses which may be due to Co2+ entering Li+ sites resulting in the generation of cation vacancies.
5 illus, 4 tables, 20 ref
Choithrani B;Gaur N K
021065 Choithrani B;Gaur N K (Physics Dep, Barkatullah University, Bhopal-462 026, Email: renuchoithrani@gmail.com) : Temperature dependence of the specific heat of Pr1-xTbxCoO3 (0 ≤ x ≤ 1). Invertis J Sci Technol 2013, 6(1), 1-5.
In the present work, the specific heat of the perovskite-type rare earth cobalt oxide Pr1-xTbxCoO3(0δ x δ1) has been investigated for the first time using extended rigid ion model (ERIM) after improving modified rigid ion model developed by Renu Choithrani et al. Our computed specific heat values with temperature and the corresponding experimental data by H. Hashimoto et al show same trend of variation for almost all the compositions (x) of Pr1-xTbxCoO3 with minor deviations at higher temperatures. The system exhibits cubic phase for x = 0 and 0.25 while orthorhombic phase above 0.5, results in the distortion of CoO6 octahedron. In addition, we have used ERIM to compute the thermodynamical properties whose results are discussed in detail for the present system of cobalt oxides and found in good agreement with the available experimental results.
Cheruku R;Vijayan L;Govindaraj G
021064 Cheruku R;Vijayan L;Govindaraj G (Physics Dep, School of Physical, Chemical and Applied Sciences, Pondicherry Univ, Pondicherry, Email: ggraj_7@yahoo.com) : Structural and electrical conductivity studies of nanocrystalline Li2NiTiO4 material. Indian J pure appl Phys 2013, 51(5), 343-5.
Phase pure nanocrystalline Li2NiTiO4 material is synthesized by sol-gel technique. In the present study, citric acid is used as fuel and the experiment is done in nitrogen atmosphere. The material is crystallized in a cubic rock-salt structure of space group Fm 3 m. The structural characterization is accomplished through X-ray diffraction, thermogravimetry/differential thermal analysis, scanning electron microscopy. The electrical characterization of the material is done through impedance spectroscopy.
4 illus, 11 ref
Chauhan E S;Khandka S;Singh V;Masih P
021063 Chauhan E S;Khandka S;Singh V;Masih P (Physics Dep, School of Basic Sciences, Sam Higginbottom Institute of Agriculture, Technology and Sciences, Allahabad-211 007, Email: ekta.chauhan@shiats.edu.in) : Role of coulomb repulsion in multilayer cuprate superconductor. Invertis J Sci Technol 2012, 5(3), 127-31.
Although BCS theory completely neglects coulomb repulsion; Anderson and Morel showed very early that it plays a central role in superconductivity. Since all high Tc superconductors are based on the structure of closely spaced square planner CuO2 layers and role of interlayer interaction plays important role in enhancement of Tc.Therefore the present work deals with 'Role of Coulomb repulsion in Multilayer Cuprate Superconductor'. An expression for transition temperature Tc is obtained by using simple integration technique and is numerically solved. It has been found that Tc decreases with electronic repulsion.
Bisht P S;Verma U P
021062 Bisht P S;Verma U P (Physics Dep, Chartered Institute of Technology, Abu Road-307 510, Email: psbishtphyjiwaji@yahoo.co.in) : Structural and electronic properties of ScN and ScAs. Invertis J Sci Technol 2012, 5(3), 174-80.
In this paper,authors have studied the electronic and structural properties of ScN and ScAs in zinc blende (ZB) and rock salt (RS) phases. We have employed the full potential line arized augmented plane waves plus local orbital (FP-APW + lo) method within the density functional theory (DFT). We have estimated the exchange correlation functional by two recipes of the generalized gradient approximation (GGA), namely Perdew Burke Ernzerhof (PBE) and Engel Vosko (EV). Our band structure results for ScN in RS phase shows that the PBE-GGA predicts ScN as a metallic system, whereas the EV-GGA predicts its character as semiconducting.
Bhoga S S;Khandale A P
021061 Bhoga S S;Khandale A P (Physics Dep, RTM Nagpur Univ, Nagpur-440 033, Email: msrl.physics1@gmail.com) : Cathode materials for intermediate temperature solid oxide fuel cells. Indian J pure appl Phys 2013, 51(5), 305-9.
The superfine crystallites of Nd1.8Ce0.2CuO4+δ are obtained when prepared by mechanochemical reaction using different process control agents. The crystallite size, Cs = 34 nm is the smallest for Nd1.8Ce0.2CuO4+δ prepared using salicylic acid process control agent (NCCO(Sa)) as compared to others. The dc conductivity (1.64 S cm-1) is the highest for NCCO(Sa) amongst all, which is attributed to the smallest crystallite size and high sintered density. The agglomeration of superfine grains leads to optimal distribution of nano-pores results in low area specific resistance (1.1 ohm cm2) for the NCCO(Sa). The electrochemical performance suggests adsorption of oxygen by cathode as rate-limiting step. The proposed mechanochemical reaction is useful as a technique for the synthesis of materials with submicron-sized crystallites.
5 illus, 33 ref
Aygun S;Tarhan I
021060 Aygun S;Tarhan I (Physics Dep, Art and Science Faculty, Canakkale Onsekiz Mart University, 17020 Canakkale, Turkey, Email: saygun@comu.edu.tr) : Energy-momentum localization for bianchi type-IV universe in general relativity and teleparallel gravity. Pramana J Phys 2012, 78(4), 531-48.
In this study we have investigated the energy-momentum distributions for homogeneous and anisotropic Bianchi type-IV in B class Universe. For this purpose, authors used energy-momentum complexes of Einstein, Bergmann-Thomson, Landau-Lifshitz (LL), Papapetrou, Tolman and Moller in general relativity (GR) as also Einstein, Bergmann-Thomson, Landau-Lifshitz and Moller in teleparallel gravity (TG). From the obtained results authors have found that Einstein and Bergmann-Thomson distributions are exactly giving the same results in GR and TG but the Landau-Lifshitz, Papapetrou Tolman and Moller energy-momentum distributions do not provide the same results with Einstein and Bergmann-Thomson in GR and TG. Furthermore, Einstein, Bergmann-Thomson and LL results are the same in different gravitation theories and we get that both GR and TG are equivalent theories for these prescriptions. From the obtained solutions, we could say that these are equivalent theories. Also, Moller energy-momentum distributions do not give the same results in GR and TG. However, we have found that all energy prescriptions are negative and our results agree with Nester et al.
2 tables, 54 ref
Austin Suthanthiraraj S;Sarumathi R
021059 Austin Suthanthiraraj S;Sarumathi R (Energy Dep, Madras Univ, Guindy Campus, Chennai-600 025, Email: suthan98@gmail.com) : Development of a new fast ionic system based on antimony iodide and silver phosphate. Indian J pure appl Phys 2013, 51(5), 336-42.
Series of compositions of the mixed system (SbI3)100-x-(Ag3PO4)x, where x = 10, 20, 30, 40, 50 60, 70,80 and 90 mol% have been prepared by melt quench technique and characterized by means of X-ray diffraction (XRD), Differential scanning calorimetry (DSC), Fourier transform infrared (FTIR) spectra, X-ray photoelectron spectroscopy (XPS), ion transference number measurements and electrical conductivity studies involving complex impedance analysis. The room temperature electrical conductivity (σ298) data have suggested an increase value of conductivity with increasing concentration of the dopant namely, SbI3 attaining a maximum value of 4.2 x 10-3Scm-1 in the case of the typical composition having 40 mol % SbI3. It has also been noticed that the insertion of iodide ions would expand the network resulting in the opened up structure for the favourable migration of Ag+ ions within Agl, which may be formed due to an ion exchange reaction between SbI3 and Ag3PO4 in accordance with hard and soft acids and bases (HSAB) principle.
8 illus, 3 tables, 19 ref
Ardyanian M;Bagheri-Mohagheghi M M;Sedigh N
021058 Ardyanian M;Bagheri-Mohagheghi M M;Sedigh N (School of Physics, , Damghan University, Email: ardyanian@du.ac.ir ) : Determination of the optimal parameters for the fabrication of ZnO this films prepared by spry pyrolysis method. Pramana J Phys 2012, 78(4), 625-34.
In this work, ZnO thin films have been prepared by spray pyrolysis deposition method on the glass substrates. The effect of deposition parameters, such as deposition rate, substrate temperature and solution volume has been studied by X-ray diffraction (XRD) method, UV-Vis-NIR spectroscopy, scanning electron microscopy (SEM), and electrical measurements. The XRD patterns indicate polycrystalline wurtzite structure with preferred direction along (0 0 2) planes. Thin films have transparency around 90% in the visible range. The optical band gap was determined at 3.27 eV which did not change significantly. Evolution of electrical results containing the carriers' density, sheet resistance and resistivity are in agreement with structural results. All the results suggest the best deposition parameters are: deposition rate, R =3ml/min, substrate temperature, T5 =450°C and thickness of the thin films t =110-130 nm.
6 illus, 1 table, 20 ref
Amirhashchi H;Mohamadian H
021057 Amirhashchi H;Mohamadian H (Physics Dep, Mahshahr Branch, Islamic Azad University, Mahshahr, Iran, Email: h.amirhashchi@mahshahriau.ac.ir) : String cosmology in LRS bianchi type-II dustry universe with time-decaying vacuum energy density a Λ. Pramana J Phys 2012, 78(4), 651-65.
Model of a cloud formed by massive strings is used as a source of LRS Bianchi type-II with time-decaying vacuum energy density . To construct string cosmological models, we have used the energy-momentum tensor for such strings as formulated by Letelier (1983). The high nonlinear field equations have been solved for two types of strings: (i) massive string and (ii) Nambu string. The expansion θ in the model is assumed to be proportional to the shear σ. This condition leads to A = βBm, where A and B are the metric coefficients, m is a constant and σ is an integrating constant. Our models are in accelerating phase which is consistent with the recent observations of supernovae type-Ia. The physical and geometrical behaviour of these models are also discussed.
5 illus, 56 ref
Agrawal R C;Sahu D K;Mahipal Y K;Ashrafi R
021056 Agrawal R C;Sahu D K;Mahipal Y K;Ashrafi R (Solid State Ionics Laboratory, School of Studies in Physics & Astrophysics, Pt. Ravishankar Shukla Un, Raipur-492 010, Email: rakesh_c_agrawal@yahoo.co.in) : Ion transport property of hot-press cast Mg<. Indian J pure appl Phys 2013, 51(5), 320-3.
Ion transport properties of Mg2+ -ion conducting nano composite polymer electrolyte (NCPE) films have been investigated. NCPE membranes were cast by a completely dry/solution free hot-press technique. Solid Polymer Electrolyte (SPE) composition: [85PEO: 15Mg(ClO4)2], identified as the highest conducting film in a separate study with room temperature conductivity σ
3 illus, 21 ref
Agrawal R C;Ashrafi R;Sahu D K;Mahipal Y K; Bhatt A
021055 Agrawal R C;Ashrafi R;Sahu D K;Mahipal Y K; Bhatt A (Solid State Ionics Research Laboratory, School of Studies in Physics & Astrophysics, Pt. Ravishankar Shukla Un, Raipur-492 010, Email: rakesh_c_agrawal@yahoo.co.in) : Ion transport characterization and cell potential discharge performance studies of hot-press casted solid polymer electrolyte (SPE): [(1-x)PEO: xAg(CiO4)]. Indian J pure appl Phys 2013, 51(5), 354-7.
Ion transport in poly (ethylene oxide) based Solid Polymer Electrolyte (SPE) membranes: [(1-x)PEO: A;Ag(ClO4)], where x = 0,2, 4, 6, 8, 10, 15, 20 wt. (%), has been studied. SPE films of uniform thickness
3 illus, 17 ref
Agarwal A;Sen Gupta A
021054 Agarwal A;Sen Gupta A (Time and Frequency Div, CSIR-National Physical Laboratory, Dr K S Krishnan Road, New Delhi-110 012, Email: ashish@nplindia.org) : Frequency and intensity control of lasers to cool and control caesium atoms. MAPAN 2012, 27(3), 169-73.
Lasers are now being routinely used to control the atomic motion. Describe the usage of narrow linewidth lasers to capture, cool, manipulate and detect the caesium atoms. This control helps in increasing the interaction time between atoms and microwave field in a cesium atomic clock. This paper describes the optics in detail for Cesium Fountain of NPLI. The aim of this work is to build a fountain frequency standard with a relative uncertainty below 10-15.
5 illus, 5 ref
Abrar M;Khan A W;Saeed A;Naseer S;Zakaullah M
021053 Abrar M;Khan A W;Saeed A;Naseer S;Zakaullah M (National Center for Physics, Quaid-i-Azam Univ, 45230 Islamabad, Pakistan, Email: abrar@upesh.edu.pk) : Pressure dependence of the nitrogen dissociation fraction and concentration of active species in magnetic pole enhanced inductively coupled plasma. J scient ind Res 2013, 72(4), 242-7.
RF generated inductively coupled Ar-N2 plasma is investigated by optical emission spectroscopy and Langmuir probe over, wide range of filling pressure (15-300 mTorr), different rf power (10-100W) and various argon content (5-95%) in nitrogen discharge. The emission intensity of second positive band head of molecular nitrogen N2 at (λ = 337.1 nm, 0-0) and atomic nitrogen N at (λ = 746.83 nm) are used to determine the concentration of their ground electronic states and dissociation fraction using actinometry method. The Boltzmann plot method is used to calculate the excitation temperature. Important plasma parameters such as electron temperature and electron number density are determined by the Langmuir probe for different discharge conditions in Ar-N2 discharge. It is observed that the filling pressure and input rf power influence strongly the plasma parameters, dissociation fraction and the concentration of reactive species in the ground electronic state. "The maximum dissociation is found with filling pressure of 150mTorr in Ar-N2 plasma". It is also found that the excitation temperature and electron temperature have similar trends with rf power and filling pressure.(PACS: 52.80.Hc; 52.80.Sm; 34.70. +e; 52-.70.Kz; 81.65-.Lp).
3 illus, 1 table, 20 ref
Vishwakarma S R;Anil Kumar;Tripathi R S N; Rahul;Das S
019983 Vishwakarma S R;Anil Kumar;Tripathi R S N; Rahul;Das S (Physics & Electronics Dep, Dr R M L Avadh Univ, Faizabad-224 001, Email: srvfzb@rediffmail.com) : Fabrication and characterization of n-InSb thin film of different thicknesses. Indian J pure appl Phys 2013, 51(4), 260-6.
The n-type indium antimonide thin films of the thickness 300-1200 nm were fabricated by electron beam evaporation technique on ultrasonically cleaned glass substrates at room temperature using optimized starting material. The X-ray diffraction patterns reveal that films are polycrystalline with zincblende structure. The dependence of structural, electrical and optical properties on film thickness was studied and optimized the film thickness. The Scanning Electron Microscope (SEM) micrographs show that the films are smooth and compact with larger grains. The electrical resistivity decreases (0.66-0.13)10-2 ohm.cm with increase of film thickness. These fabricated thin films show semiconducting behaviour because its conductivity increases with increase of temperature. The Hall effect measurement indicates that the films are of n-type having carrier concentration (0.45-0.17)1018 cm-3 and mobility (2.11-30.42)103 cm2/V.s. The direct band gap has been calculated by Fourier Transform Infrared (FTIR) transmission spectra recorded at room temperature which decreases from 0.22 to 0.19 eV with increase of films thickness.
9 illus, 1 table, 20 ref
Verma D;Khan M S
019982 Verma D;Khan M S (Applied Physics Dep, Z H College of Engineering & Technology, Aligarh Muslim Univ, Aligarh-202 002, Email: dpkapd@gmail.com) : Measurement of indoor radon and thoron in the dwellings of Faizabad city using plastic track detectors. Indian J pure appl Phys 2013, 51(4), 219-22.
LR-115 type II plastic track detectors have been used to measure the concentration of radon, thoron and their progeny (in winter season) inside the dwellings of Faizabad city of UP, India. The values of radon and thoron concentration have been found to vary from11.57 to 104.10 Bq/m3 and 5.78 to 43.74 Bq/m3 with an average value of 60.57 Bq/m3 and 26.12 Bq/m3, respectively. The inhalation dose due to radon, thoron and their progeny was found to vary from 0.45 to 3.55 mSv/y with an average value of 2.21 mSv/y. The average value of radon and thoron daughter's concentration (i.e. potential alpha energy concentration, PAEC) was found to be 6.54 mWL (milli-working level) and 0.70 mWL, respectively. The annual exposure from radon and thoron daughters collectively has been varied from 0.057 to 0.502 WLM (working level month) and the values of life time fatality risk have been found to vary from 0.17x10-4 to l.51x10-4 with an average value of 0.30 WLM and 0.89x10-4, respectively. However, the values of annual effective dose from radon and thoron daughters vary from 0.22 to 1.93 mSv/y with an average value of 1.15 mSv/y. All the values in the above study have been found under the safe limit laid down by International Commission on Radiological Protection (ICRP) and United Nations Scientific Committee on the Effects of Atomic Radiation (UNSCEAR).
3 tables, 28 ref
Singh T B;Mashangva M;Gartia R K
019981 Singh T B;Mashangva M;Gartia R K (Physics Dep, Don Bosco College, Maram, Manipur-795 105, Email: thdmbasanta@yahoo.co.uk) : Trap spectroscopy and thermoluminescence of persistent luminescent materials. Indian J pure appl Phys 2013, 51(4), 223-9.
A comprehensive picture of the trap-spectroscopy of CaAl2O4:Eu2+, Re2+ system, a well known persistent luminescent material is presented to remove some misconceptions that has crept into the literature of thermoluminescence (TL) and its applications. In order to achieve this, we have deconvoluted some TL curves recorded in the temperature range 20-325 K presented by Aitasalo et al., J Alloy Comp, 4-8 (2004) 380, using the general order kinetics equation for TL. This enables us to evaluate the three key intrinsic trapping parameters (activation energy, E, frequency factor, s and order of kinetics, b) of TL peaks relevant to persistent luminescence and thus evaluate the lifetime (T) of charge (electron/hole) in these traps. As many as ten trapping levels could be identified in CaAl2O4:Eu2+, Re3+ system. The technique of TL is a unique powerful technique to characterize persistent luminescent materials of all kinds. Finally, some simple guidelines are provided for use of TL in determining the trap-spectroscopy of insulating/semiconducting materials so as to use it in designing materials for specific use.
3 illus, 2 tables, 26 ref
Singh S;Singh V;Mishra V B Tiwarim S R;Rawat H S
019980 Singh S;Singh V;Mishra V B Tiwarim S R;Rawat H S (Laser Physics Applications Section, Raja Ramanna Centre for Advenced Technology, Indore-452 013, Email: surendra@rrcat.gov.in) : Magnetic field assisted enhancement in number density of metastable krypton (Kr) atoms in a krypton atomic beam. Indian J pure appl Phys 2013, 51(4), 230-4.
The results on magnetic field assisted enhancement in number density of metastable krypton (Kr*) atoms in an atomic beam generated from radio frequency (RF) discharge plasma of krypton gas, have been presented in the present paper. We observed that by applying a low external magnetic field perpendicular to the beam path after the discharge tube, the number density of Kr* atoms in the atomic beam gets enhanced. At
6 illus, 16 ref
Saravanan R R;Seshadri S;Murugan M;Manivannan V
019979 Saravanan R R;Seshadri S;Murugan M;Manivannan V (Humanities and Science Dep, Gojan School of Business & Technology, Edapalayam, Redhills, Chennai-601 052, Email: sarav_apj@yahoo.co.in) : Structural, optical properties and effect of amino acid on growth of KDP crystals. Indian J pure appl Phys 2013, 51(4), 254-9.
KDP is a well known non-linear optical (NLO) material with different applications. Most of the amino acids also exhibit NLO property. In the present study, pure and 5 wt% L-arginine mixed KDP crystals have been grown by slow evaporation technique. Good quality single crystal with dimension 14.0x8.0x3.0 mm3 was harvested after 15 days. The grown crystal was characterized by various characterizations. The lattice parameters and crystalline symmetry were confirmed by powder X-ray diffraction studies. The mixing of L-arginine was confirmed by FT-IR. The transmittance of KDP was found to increase in the presence of L-arginine. Vickers microhardness tests were performed to study the mechanical stability of the crystals.
7 illus, 15 ref
Ravi S;Indira S;Natchimuthu V;Sengottaiyan C
019978 Ravi S;Indira S;Natchimuthu V;Sengottaiyan C (Physics Dep, National College, Tiruchirapalli-620 001, Email: suga_ravi@yahoo.co.in) : Ultrasonic study of 5H-dibenz[B,F]azepine-5-carboxamide and 7-chloro-1,5-dihydro-1-methyl-5-phenyl-1,5-benzodiazepine-2,4(3H)-dion e. Indian J pure appl Phys 2013, 51(4), 241-4.
The experimental ultrasonic velocity has been measured for anticonvulsants such as Carbamazepine(CBZ), Oxycarbazepine(OXYCBZ) and Clobazam. The drugs are some of the most preferred for almost any kind of seizure. The highly non-soluble nature of such drugs in water might have not encouraged people to estimate the speed of sound through these drugs. In the present paper, based on the solubility of these drugs in DMSO (dimethylsulphoxide), water is gradually added to obtain different concentrations. The sound velocity is measured using 1 and 3 MHz interferometer specifically at room temperature. The sound velocity data is used to estimate the structural parameter which in turn exposes the similarity in behaviour of all the three drugs.
6 illus, 15 ref
Jaya Prakash B;Buddhudu S
019977 Jaya Prakash B;Buddhudu S (Physics Dep, Sri Venkateswara Univ, Tirupati-517 502, Email: jpsvut@gmail.com) : Synthesis and characterization of Mn<. Indian J pure appl Phys 2013, 51(4), 245-50.
By employing a co-precipitation method, nano particles of LiNbO3 doped with Mn2+ ions have been synthesized from an appropriate stoichiometry of Li0.5 5Mn0.25 NbO3 (which is labeled as LMN). These nano materials have been sintered at different temperatures of 700°, 8000, 900° and 1000°C, respectively in order to evaluate an optimized sintering temperature, based on the measurements of XRD profiles. Morphology of the LMN samples has been examined by HRSEM images. Elemental analysis of the sample has been confirmed from EDAX analysis. Besides that, Raman and FTIR spectral profiles have been carried out. Thermal (TGA/DTA and also DSC), magnetic, dielectric (ε' & ε"), ac-conductivity (σOac) properties have also been studied for the LMN sample. To understand the structural details of the samples, we have synthesized LiNbO3 nano particles in addition to Li0.5 Mn0.25 NbO3 and made a comparison. These preliminary studies have been undertaken to identify their suitability for various applications.
10 illus, 28 ref
Hepzi R;Devamani P;Alagar M
019976 Hepzi R;Devamani P;Alagar M (Postgraduate Physics Dep, V V Vanniaperumal College for Women, Virudunagar, Email: hepzi.justin2001@gmail.com) : Synthesis and characterization of cerium phospho chromate and Cd doped cerium phospo chromate in nano form. Indian J pure appl Phys 2013, 51(4), 267-70.
Nano particles of cerium phospho chromate (CPC) and cadmium doped cerium phospho chromate (Cd doped CPC) have been prepared by chemical co-precipitation method. The particle size and crystal structure of CPC and Cd doped CPC nano powders are characterized by X-ray diffraction (XRD). The surface morphology of the sample has been studied from SEM images. The FTIR spectrum has been used to study the stretching and bending frequencies of molecular functional groups in the sample. The absorption spectra of the sample have been recorded in the UV range. From the analysis of absorption spectra, CPC is found to have a direct band gap of 5.2 eV and Cd doped CPC have a band gap of 5.8 eV.
8 illus, 5 ref
Gaikwad S;Mistry R R;Barve R;Patil R R; Moharil S V
019975 Gaikwad S;Mistry R R;Barve R;Patil R R; Moharil S V (Physics Dep, Institute of Science, R T Road, Civil Lines, Nagpur-440 001, Email: rvpatil@yahoo.com) : Luminescence of Cu<. Indian J pure appl Phys 2013, 51(4), 235-40.
Cu+ doped Na2SO4 was synthesized and Cu+ emission has been studied. The changes in luminescence of Cu+ with the phase of Na2SO4 are shown. The luminescence from phase III is observed at 357 run while the phase V shows emission around 396 nm. Thus shift of almost 40 nm is observed. The excitations are also different and observed at 254 nm for phase III and 270 nm for phase V. Phase I, which is hexagonal shows emission at 456 nm with the excitation at 245 nm.
9 illus, 1 table, 23 ref
Chatterjee B K;Sarkar R;Mondal P K
019974 Chatterjee B K;Sarkar R;Mondal P K (Physics Dep, Bose Institute, 93/1, A.P.C. Road, Kolkata-700 009, Email: barun_k_chatterjee@yahoo.com) : Limiting temperature of the superheated liquid state. Sci Cult 2012, 78(9-10), 448-54.
Superheated state of a liquid is a metastable state and within a finite period of time will revert to a more stable vapor phase. The stability of the superheated state, or how long the superheated state will on an average continue to exist, depends on the kinetics of microbubbles scattered through out the liquid. The superheated state is maintained by an energy barrier, which inhibits the microbubbles from growing irreversibly into vapor bubbles, the details of which is discussed briefly in this article. The temperature, up to which the superheated liquid can endure, is the limit of superheat. Experimental methods for studying the limit of superheat are briefly discussed. Models like the thermodynamic limit and the kinetic limit, which are used to predict the limit of superheat, are discussed and a new model on the limit of superheat is presented.
2 illus, 2 tables, 23 ref
Anil Kumar;Manohar Lal;Sharma K;Tripathi S K; Goyal N
019973 Anil Kumar;Manohar Lal;Sharma K;Tripathi S K; Goyal N (Physics Dep, Panjab Univ, Chandigarh-160 014, Email: ngoyal@pu.ac.in) : Meyer neldel rule and dc conduction in Se85-xTe15Gex glasses. Indian J pure appl Phys 2013, 51(4), 251-3.
The temperature dependence of dc conductivity of Se85-x Te15 Gex (x = 0, 2, 6, 10, 15) chalcogenide glasses in the temperature range 273-333 K, has been reported. The dc conductivity varies exponentially with temperature for all compositions. The log adc versus 1000/T plots are almost straight lines in whole studied temperature range indicating a singly activated phenomenon with single activation energy. Meyer-Neldel rule between pre-exponential factor and activation energy has been observed. Meyer-Neldel characteristic energy (EMN) σ00 come out to be 40.67 meV and 3.78*10-6 S cm-1, respectively. Both values lie in the range predicted by Shimakawa and Abdul-Waheb for chalcogenide glasses.
4 illus, 1 table, 14 ref
Thelin B
018962 Thelin B (NO, , Solarphotonics HB, Granitvagen 12B, 75243 Uppsala, Sweden, Email: btn602003@yahoo.se) : Use of new intensity formula on stellar spectra and the hydrogen balmer spactral lines of stellar spectral data. Indian J pure appl Phys 2013, 51(3), 174-7.
In the present paper, a linear relationship in stellar optical spectra has been found by using a spectroscopical method used on optical light sources where it is possible to organize atomic data in a linear structure. This method is based on a new intensity formula in optical emission spectroscopy (OES). Like the HR-diagram, it seems possible to organize the luminosity of stars from different spectral classes. It is also possible to determine the mean electron temperature of the optical layers (photospheres) of the stars as it is for atoms in the laboratory plasmas. The mean value of the ionization energies of the different elements of the stars has shown to be very significant for each star. The hydrogen Balmer absorption lines follow the new intensity formula.
4 illus, 4 tables, 10 ref
Talukdar M;Moharatha D;Roy G S;Dash U N
018961 Talukdar M;Moharatha D;Roy G S;Dash U N (Chemistry Dep, I T E R, Siksha 'O' Anusandhan Univ, Bhubaneswar-751 030, Email: malabika136@gmail.com) : Acoustic and ultrasonic studies of alkali metals and ammonium halides in chitosan solutions at four different temperatures. Indian J pure appl Phys 2013, 51(3), 202-6.
The densities of halides of potassium, sodium and ammonium have been measured in different chitosan solutions at 298.15, 303.1.5, 308.15 and 313.15 K and the ultrasonic velocity in these solutions has been measured at 298.15 K. Various parameters such as isentropic compressibility, acoustic impedance, apparent molar volume, partial molar volume, relative association, relaxation time, etc. have been calculated using experimentally determined values of ultrasonic velocity and density. The variation of these parameters has been discussed in the light of solute-solvent and solute-solute interactions.
3 illus, 2 tables, 18 ref
Sunandana C S;Rajesh D
018960 Sunandana C S;Rajesh D (School of Physics, Hyderabad Univ, Hyderabad-500 046, Email: sunandana@gmail.com) : Three strategies for frabrication of I-VII semiconductor nano(particles) structures. Indian J pure appl Phys 2013, 51(3), 149-55.
Three methods of I-VII nanoparticle/nanostructure synthesis/fabrication as applied to Agl and Agl-Cul solid solutions (1) hot solution controlled precipitation, (2) mechanochemical reaction for metastable nanopowders such as γ-Agl and and (3) controlled iodization of Ag, Ag-Cu and Cu nanostructured thin films using a specially fabricated hourglass iodinator jig, are briefly outlined. They have applications in sensor and optoelectronic technologies. Focused though on I-VII semiconductors, they are equally applicable to chalcogenides and chalcohalides of transition and post-transition metals. These materials are used to investigate such exotic physics as stress-induced confinement of excitons in thin films and plasmon-exciton 'transitions'. The efficacy of brief iodization for a modification of nanostructured Ag surfaces for photonic applications has recently been demonstrated. III-V and II-VI-type nanostructures could as well be fabricated and studied for 1-VII semiconductors and their chalcogenide combinations I-VII-VI-an area that beckons the explorer and the exploiter.
5 illus, 22 ref
Singh R P;Sindhu S K;Tyagi M K;Rajesh Kumar
018959 Singh R P;Sindhu S K;Tyagi M K;Rajesh Kumar (Physics Dep, S.S.V. (P.G.) College, Hapur, Uttar Pradesh, Email: rishisingh80@rediffmail.com) : Viberational and anharmonic properties of XN (X=V, Nb and Ta). Invertis J Sci Technol 2012, 5(1), 26-32.
Temperature dependence of acoustical attenuation of fifth group mononitrides (viz. XN, X=V, Nb and Ta) in wide temperature range (50 K-500 K) for longitudinal and shear modes of propagation along <100>, <110> and <111> directions have been calculated. Second and third order elastic moduli have been evaluated using electrostatic and Born repulsive potential taking interaction upto next nearest neighbours. GrĀneisen parameters, nonlinearity constants have been evaluated for longitudinal and shear waves along different directions of propagation and polarization. Results have been discussed and it has been found that attenuation contribution due to thermoelastic mechanism is negligible compared to phonon-phonon interaction mechanism.
Singh J;Sharma N D;Prakash O
018958 Singh J;Sharma N D;Prakash O (Pressure & Vacuum Standards, National Physical Laboratory, Dr. K.S. Krishnan Marg, New Delhi-110 012, Email: singhjs@nplindia.org) : Establishment of high pressure pneumatic standard up to 40 MPa at NPLI. MAPAN 2012, 27(2), 113-21.
Describes the successful establishment of high pressure pneumatic secondary standard for the realization of national pneumatic pressure scale up to 40 MPa from the previously existing 12 MPa. The traceability as well as the uncertainty in measurement was established through a continuous chain of measurements from very low pressures starting with the ultrasonic interferometer manometer and successive extension in overlapping pressure ranges. For this purpose a piston cylinder assembly designated as NPLI-40, with a pressure range of 0.2-40 MPa was coupled to a mechanical gas booster through a high gas pressure controller. Authors have experimentally estimated the zero pressure effective area of piston as well as the distortion coefficient which is traceable to the international system of unit SI. The CMC for the same is now on the BIPM website. The results obtained are discussed in detail.
6 illus, 5 tables, 13 ref
Sanjay Kumar;Arun P;Vats R P
018957 Sanjay Kumar;Arun P;Vats R P (Physics Dep, J.V. Jain College, Saharanpur-247 001, Email: skm0088@gmail.com) : Properties of hydrogenated amorphous silicon thin films deposited by PECVD. Invertis J Sci Technol 2012, 5(1), 20-5.
Hydrogenated amorphous silicon (a-Si:H) film is most suitable material for optoelectronics application. Stability and high deposition rate are important issues for this material. It is always emphasized that high rate should be achieved with retaining its device quality properties. A systematic study of high rate deposited hydrogenated amorphous silicon by Plasma Enhance Chemical vapour deposition (PECVD) technique have been made. Normally device quality Hydrogenated amorphous silicon (a-Si:H) films are deposited at very low power. Aim is to deposit this material at high growth rate by applying high power density to cathode. The refractive index, extension coefficient, energy band gap with various thickness of thin film are investigated using Manificier et al method. The structure of material is given by X-Ray Diffraction (XRD) and Atomic Force Microscope (AFM).
Rui-Zhou Z;Xian-Zhou Z
018956 Rui-Zhou Z;Xian-Zhou Z (College of Physics and Engineering, Henan Science and Technology Univ, Luoyang-4714 003, China, Email: lorna639@126.com) : Molecular structure, NMR parameters, IR Spectra of N-(1,3,4-thiadiazol-2-yl)-1-[1-(6-chloropyridin-3-yl)methy]-5-methyl-1 H-[1,2,3]triazol-4-carboxamide by density functional theory and ab-initio hartree-fock calculations. Indian J pure appl Phys 2013, 51(3), 164-73.
Quantum chemistry calculations have been performed to compute optimized geometry, Mulliken charges, harmonic vibrational frequency along with intensities in IR at HF/6-31 l++G(d,p) and B3LYP/6-311++G(d,p) level for A^-(l,3,4-thiadiazol-2-yl)-1-[1-(6-chloropyridin-3-yl)methy]-5-methyl- 1-7/-[1,2,3]triazol-4-carboxamide (C12H10C1N7OS) in the ground state. Theoretical vibrational spectra of the title compound have been interpreted by means of potential energies distributions (PEDs) using MOLVIB program. The research shows the presence of intramolecular interaction in the title compound. On the basis of the agreement between the calculated and observed results, assignments of fundamental vibrational modes of the title compound have been examined. The theoretical spectrograms for IR and Raman spectra of the title compound have been constructed. In addition, the 13C and 1H NMR have been calculated by B3LYP/6-31 l++G(d,p) and B3LYP/6-31 l++G(2d,2p) methods.
4 illus, 5 tables, 46 ref