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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Triethylsilanol: Molecular Conformations and Role of the Hydrogen-Bonding Oligomerization in Its Vibrational Spectra
TL;DR: The vibrational spectra of the title molecule have been assigned by means of the combined use of experimental data obtained from IR and Raman spectra and theoretical DFT calculations with the subsequent implementation of the SQMFF methodology.
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IR, Raman and SERS spectral analysis and DFT calculations on the Herbicide O,S-Dimethyl phosphoramidothioate, metamidophos
TL;DR: DFT modelling of the SERS effect and Molecular Electrostatic Potentials (MEP) confirms the experimental information and enhancement and shifts in bands about the orientation of MAP on the nm-sized metal structures are confirmed.
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NBO, NMR, UV, FT-IR, FT-Raman spectra and molecular structure (monomeric and dimeric structures) investigation of 4-Chloro-3,5-Xylenol: A combined experimental and theoretical study
M. Arivazhagan,R. Gayathri +1 more
TL;DR: NBO analysis shows that charge in electron density(ED) in the σ(*) and π(*) antibonding orbitals and E((2)) energies confirms the occurrence of ICT (Intramolecular Charge Transfer) within the molecule.
Journal ArticleDOI
Optimization of synephrine and its vibrational and electronic structures
T. Yadav,V. Mukherjee +1 more
TL;DR: In this paper, the potential energy scanning with respect to some dihedral angles at ethylamine side chain was also performed which prefers twelve different low energy structures of single synephrine molecule.
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Third-order NLO studies of 2, 4-Bis (4-fluorophenyl)-2, 3-dihydro-1H-1, 5-benzodiazepine using Z-scan technique and DFT method
TL;DR: In this article, the nonlinear optical properties of 2, 4-Bis (4-fluorophenyl)-2, 3-dihydro-1H-1, 5-benzodiazepine have been analyzed using FT-IR, FT-Raman and UV-Visible absorption spectroscopic techniques.
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.