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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Experimental and theoretical determination of structural and vibrational properties of pentachlorophenol and pentachlorothiophenol
TL;DR: In this article, a zero order normal coordinate analysis was made for Pentachlorophenol (PCP)-OD, which is an isotopomer of PCP, by transferring the optimized force constants from PCP.
Journal ArticleDOI
Structure and vibrational spectra of dimethylsilanediol and methylsilanetriol dimers
Igor S. Ignatyev,Igor S. Ignatyev,Manuel Montejo,Manuel Montejo,F. Partal Ureña,F. Partal Ureña,J.J. López González,J.J. López González +7 more
TL;DR: In this article, the vibrational spectra of dimethylsilane-diol and methylsilanetriol dimers were used to predict the changes occurring in them upon formation of the hydro-gen-bonded species.
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Molecular structure, vibrational spectra, NBO analysis and molecular packing prediction of 3-nitroacetanilide by ab initio HF and density functional theory
TL;DR: The shortening of C-h bond length and the elongation of N-H bond length suggest the existence of weak C-H⋯O and N-O hydrogen bonds, which is confirmed by the natural bond orbital analysis.
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Charge transfer interaction and vibrational spectral investigation of 2-amino-5-nitropyridinium sulfamate
P. V. Sreelaja,C. Ravikumar +1 more
TL;DR: In this article, a hetero aromatic nonlinear optical crystal, 2amino-5-nitropyridinium sulfamate, was synthesized by slow evaporation method.
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Synthesis, spectroscopic, and DFT quantum chemical studies of 3- and 4-pyridylacetonitriles
TL;DR: In this article, the ground state structure of 3-Pyridylacetonitrile (3PAN) was determined by evaluating torsional potential energies as a function of angle of rotation around C C bonds of functional groups by B3LYP level with 6-311++G (d,p) basis set.
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.