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
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Spectral profiling, structural, molecular docking and ELF elucidation of bioactive molecule Benzoguanamine
G. Jeyanthi,C. Gnana Sambandam +1 more
TL;DR: In this article, a structural and spectral analysis of the benzoguanamine (BG) was performed using Gaussian geometry and vibrational wave numbers of the normal modes of BG at B1B95/6-31-G (d) level.
Journal ArticleDOI
Normal coordinate analysis of the vibrational spectra of stannatranes
TL;DR: In this article, the vibrational spectra of polycrystalline samples were assigned on the basis of the normal coordinate treatment of the Cl-stannatrane molecule and the initial set of force constants was composed from the force fields of the n -paraffins and the (CH 3 ) 3 SnCl molecule.
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Darstellung, Kristallstrukturen, Schwingungsspektren und Normalkoordinatenanalyse voncis-(n-Bu4N)2[PtX2(ox)2], X = Cl, Br, I
TL;DR: In this paper, a rontgenographisch ermittelten (3) and abgeschatzten (1, 2) Molekulparameter lassen sich die Schwingungsspektren durch Normalkoordinatenanalyse zuordnen.
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Molecular modeling and spectral comparison for the change in methyl position of nitrophenol compounds 2-methyl-4-nitrophenol and 3-methyl-4-nitrophenol: a density functional theoretical study.
TL;DR: Intra-molecular charge transfer and delocalization within the molecule is confirmed with the aid of natural bond orbital analysis (NBO) and vibrational assignments of the two compounds have been carried out.
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Spectral Investigations, Molecular Interactions and Electrochemical Studies of (2R)-(-)2-(2, 6-dimethylphenylaminocarbonyl)-1-methyl Piperidinium Chloride
TL;DR: In this article, a detailed molecular picture of DAMP and its interactions were obtained by modeling analysis, IR, Raman, and UV-Vis spectroscopy, and it was concluded that the title molecule binds to the inner pore and blocks voltage-gated sodium channels in peripheral neurons.
References
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Vibrational analysis of the n-paraffins—II
Journal ArticleDOI
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.