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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Book ChapterDOI
Structural and Vibrational Study on Chromyl Acetate in Different Media
TL;DR: In this paper, the structural and vibrational properties of chromyl acetate in different media were studied using density functional theory (DFT) methods and the initial geometries were fully optimized at different theory levels and the harmonic wavenumbers were evaluated at the same levels.
Journal ArticleDOI
In silico investigation on molecular modeling of tyramine and its deprotonated form
TL;DR: In this article , structural, thermodynamics and vibrational spectroscopic study of tyramine neurotransmitter and its deprotonated form in the gas phase were performed at DFT/B3LYP/6-31++G(d,p) level in order to optimize the electronic structures and computation of vibrational frequencies.
Journal ArticleDOI
Vibrational frequency Analysis, DFT and in Vitro Fungicidal Activity Studies of Biphenyl-4-Carboxylic Acid, 2,4-Difluorobiphenyl and 4-Acetylbiphenyl- A Comparative Study
Book ChapterDOI
Structural and Vibrational Study of Chromyl Nitrate
TL;DR: In this paper, the density functional theory has been used to study the structural and vibrational properties of chromyl nitrate, and the calculated harmonic vibrational frequencies for chromyl fluorosulphate are consistent with the experimental IR spectrum.
Journal ArticleDOI
Ionic, Charge Transfer Interactions, Reactivity of the NLO Molecule Morpholinium Perchlorate Comparison with Morpholinium Derivatives using DFT Method
C. Shiny,Arun Kumar,C. Dabora Vincy,X.D. Divya Dexlin,J.D. Deephlin Tarika,T. Joselin Beaula +5 more
TL;DR: In this article , the effect of morpholinium perchlorate (MP) derivatives in terms of molecular geometry, vibrational assessment, HOMO-LUMO energy gap, and NLO effects were compared.
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Journal ArticleDOI
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.
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.
Journal ArticleDOI
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.
Journal ArticleDOI
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.