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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Application of a universal force field to mixed Fe/Mo-S/Se cubane and heterocubane clusters. 1. Substitution of sulfur by selenium in the series [Fe4X4(YCH3)4]2-; X = S/Se and Y = S/Se.
TL;DR: The drastic frequency shifts in the metal-ligand region observed upon substitution of sulfur by selenium are, therefore, primarily due to the corresponding mass changes.
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Structural, vibrational spectra and normal coordinate analysis for two tautomers of 4(5)-(2′-furyl)-imidazole
TL;DR: In this paper, the 4 and 5 tautomeric forms of 4(5)-(2′-furyl)-imidazole (1) and investigated their molecular vibrations by infrared and Raman spectroscopies as well as by calculation based on the density functional theory approach.
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FT-IR, FT-Raman and DFT study of 3,3'-bis (trifluoromethyl) benzophenone and its biological activity with other halogen (Cl, Br) atoms.
G. Mahalakshmi,V. Balachandran +1 more
TL;DR: The FT-IR and FT-Raman spectra of 3,3'-bis (trifluoromethyl) benzophenone (TFMBP) were recorded and analyzed and comparison of the experimental and theoretical spectra values provides important information about the ability of the computational method to describe the vibrational modes.
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Raman spectroscopy and DFT calculations of intermediates in the hydrolysis of methylmethoxysilanes
TL;DR: In this paper, a series of methylmethoxysilanes (tetramethoxylsilane, methyltrimethoxideysilane (MTHS), dimethyldimethoxynemethoxisilane(DYL), trimethylmETHoxysylane (TTL), and trimethylmethylmethoxide (TMI) were monitored by Raman spectroscopy.
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Darstellung, 195Pt‐NMR‐, IR‐ und Raman‐Spektren sowie Normalkoordinatenanalyse der Komplexionen [PtHnD6−n]2−, n = 0–6
TL;DR: In this article, the authors describe the formation of the individual complexions within the mixtures within the pure homoleptic compounds and the heteroleptic species in the mixture with the aid of normalence13 mdy-13 force.
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.