Journal ArticleDOI
Molvib - A flexible program for force field calculations
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TLDR
MOLVIB as discussed by the authors is a Fortran program for classical harmonic force field calculations on free and crystalline molecules, which is well suited for large overlay calculations and can handle different types of force fields.About:
This article is published in Journal of Molecular Structure.The article was published on 1990-03-01. It has received 654 citations till now. The article focuses on the topics: Cartesian coordinate system & Force field (chemistry).read more
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Vibrational and spectroscopic investigation on the structure of 5H-dibenzo[b,f]azipine-5-carboxamide
TL;DR: Stability of the molecule arising from hyper conjugative interactions, charge delocalization has been analyzed using natural bond orbital (NBO) analysis and the linear polarizability and the first order hyperpolarizability values of the investigated molecule have been computed using DFT quantum mechanical calculations.
Journal ArticleDOI
Density functional theory investigations on the conformational stability, molecular structure and vibrational spectra of 6-methyl-2-chromenone
TL;DR: The calculated HOMO-LUMO energy gap shows that charge transfer occur within the molecule and shows that 6M2C might have microscopic non-linear optical (NLO) behaviour with non-zero values.
Journal ArticleDOI
Structure, spectroscopic study and DFT calculations of 2,6 bis (tri fluro methyl) benzoic acid
TL;DR: In this article, the vibrational spectral analysis of 2.6 bis (tri fluro methyl) benzoic acid using FT-IR and FT-Raman spectroscopy was performed at DFT level of theory to get the optimized geometry and vibrational wave numbers of the normal modes of the title compound using Gaussian software.
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Quantum chemical calculations, vibrational studies, HOMO–LUMO and NBO/NLMO analysis of 2-bromo-5-nitrothiazole
E. Gobinath,R. John Xavier +1 more
TL;DR: The complete vibrational assignment and analysis of the fundamental modes of 2-bromo-5-nitrothiazole (BNT) was carried out using the experimental FTIR and FT-Raman data and quantum chemical studies.
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Twisted intramolecular charge transfer investigation of semi organic l-Glutamic acid hydrochloride single crystal for organic light-emitting and optical limiting applications
TL;DR: In this paper, single crystals of l -Glutamic acid hydrochloride (LGHCl) were grown by slow evaporation solution technique and good crystalline perfection was confirmed by powder X-ray diffraction studies.
References
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Vibrational analysis of the n-paraffins—II
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Normal Coordinates: General Theory, Redundant Coordinates, and General Analysis Using Electronic Computers
TL;DR: A system of doing normal coordinate analysis is described which is better suited for use with electronic computers than are current methods and the advantage of using linear potential constants in strained and constrained systems is retained.
Journal ArticleDOI
Ab initio calculation of the force field of ethylene
Peter Pulay,Wilfried Meyer +1 more
TL;DR: In this paper, the force field of ethylene has been determined by the force method from SCF-MO wavefunctions using a 73 3 + 1 Gaussian lobe basis set.
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A new damped least-squares method for the calculation of molecular force fields
TL;DR: In this article, a modified Gauss method for the calculation of molecular force fields from spectroscopic data is presented, which is capable of overcoming many of the frequently occurring convergence problems in least-squares force field optimization.
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Calculation of inertia defect: Part IV. Ethylene-type molecules
TL;DR: In this paper, the Coriolis coupling constants and the contributions to the inertia defect from individual vibrational modes are evaluated by using the force constants and fundamental frequencies taken from the literature.