Journal ArticleDOI
Molvib - A flexible program for force field calculations
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
Citations
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Fourier Transform Infrared Spectroscopy of “Bisphenol A”
TL;DR: In this article, the authors presented the FTIR spectra of Bisphenol A and assigned absorption peaks (400 −4000 cm−1) on the basis of Density Functional Theory (DFT).
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Structures and vibrational frequencies of 2-naphthoic acid and 6-bromo-2-naphthoic acid based on density functional theory calculations.
TL;DR: The fundamental vibrational frequencies and intensities of the vibrational bands were evaluated using density functional theory (DFT) using standard B3LYP method and 6-311+G** basis set combinations and comparison of simulated spectra with the experimental spectra provides important information about the ability of the computational method to describe the vibrations.
Journal ArticleDOI
Structure and vibrational spectroscopy of methanesulfonic acid hydrazide: an experimental and theoretical study
TL;DR: In this paper, a comprehensive study of the molecule of methanesulfonic acid hydrazide (MSH) is presented, which shows that in the crystal two centrosymmetrically oriented MSH molecules are held together by N−H···N hydrogen bonding interactions.
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Interpretation of IR and Raman spectra of dopamine neurotransmitter and effect of hydrogen bond in HCl
T. Yadav,V. Mukherjee +1 more
TL;DR: In this paper, the potential energy scanning with respect to the different dihedral angles were performed to search possible numbers of dopamine conformers and further, fifteen conformers of dopamine were identified on the basis of energy minima.
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FT-IR, FT-Raman and UV-Vis spectra and DFT calculations of 3-cyano-4-methylcoumarin
TL;DR: The vibrational and electronic spectra of 3-cyano-4-methylcoumarin (3C4MC) are reported and discussed and the geometries and normal modes of vibrations obtained from B3LYP calculations are in good agreement with the experimentally observed data.
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.