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 spectra of partially oriented molecules having two conformers in nematic and isotropic solutions: furfural and 2-chlorobenzaldehyde.
TL;DR: Vibrational analysis of the two conformers of furfural and 2-chlorobenzaldehyde has been carried out on the basis of their IR and Raman spectra measured in isotropic and anisotropic solvent to determine the average orientation of the individual conformers in the nematic solvent.
Journal ArticleDOI
Quantum mechanical study and spectroscopic (FT-IR, FT-Raman, 13C, 1H) study, first order hyperpolarizability, NBO analysis, HOMO and LUMO analysis of 2-acetoxybenzoic acid by density functional methods
TL;DR: Stability of the molecule arising from hyperconjugation and charge delocalization is confirmed by the natural bond orbital analysis (NBO) and electron density in the σ(∗) antibonding orbitals and E(2) energies confirms the occurrence of intramolecular charge transfer (ICT) within the molecule.
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Structural and spectroscopic study of a pectin isolated from citrus peel by using FTIR and FT-Raman spectra and DFT calculations
Laura Cecilia Bichara,Patricia E. Alvarez,Patricia E. Alvarez,María Victoria del Valle Fiori Bimbi,Hugo Rolando Vaca,Claudio A. Gervasi,Silvia Antonia Brandán +6 more
TL;DR: Bichara, Laura Cecilia as discussed by the authors, et al. Facultad de Bioquimica, Quimica y Farmacia. Universidad Nacional de Tucuman.
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FTIR, FT-Raman, scaled quantum chemical studies of the structure and vibrational spectra of 1,5-dinitronaphthalene.
TL;DR: Based on the present good quality scaled quantum mechanical force field, a reliable description of the fundamentals was provided and the assignments have been proposed with the help of normal coordinate analysis.
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Scaled quantum chemical studies of the structure and vibrational spectra of 2-(methylthio) benzimidazole
V. Krishnakumar,R. Ramasamy +1 more
TL;DR: Comparison of the simulated spectra with the experimental spectra provides important information about the ability of the computational method to describe the vibrational modes.
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.
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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.