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
Citations
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Conformational preference of a chiral terpene: vibrational circular dichroism (VCD), infrared and Raman study of S-(−)-limonene oxide
TL;DR: The present work reveals that IR, Raman and VCD are helpful complementary techniques to characterize flexible systems, as terpenes, which present several conformers.
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Density functional theory study and vibrational analysis of FT‐IR and FT‐Raman spectra of N‐hydroxyphthalimide
TL;DR: In this article, the Density Functional Theory (DFT)-Becke3-Lee-Yang-Parr (B3LYP) level with 6-31G* basis set was employed in quantum chemical analysis, and normal coordinate analysis has been performed on N-hydroxyphthalimide by assuming Cs symmetry.
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Vibrational (FT-IR and FT-Raman) spectra, NBO, HOMO-LUMO, Molecular electrostatic potential surface and computational analysis of 4-(trifluoromethyl)benzylbromide.
TL;DR: The vibrational characteristics of 4-(trifluoromethyl) benzylbromide (TFMBB) have been investigated and both the experimental and theoretical vibrational data indicate the presence of functional groups in the title molecule.
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Structural analysis, vibrational spectra and coordinated normal of 2R-(-)-6-hydroxytremetone.
TL;DR: The density functional theory (DFT) method together with Pople's basis set show that two stable molecules for the compound have been theoretically determined in the gas phase and that both conformations are present in the solid phase, as was experimentally observed.
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Theoretical investigation on the non-linear optical properties, vibrational spectroscopy and frontier molecular orbital of (E)-2-cyano-3-(3-hydroxyphenyl)acrylamide molecule
TL;DR: The predicted NLO properties show that the title compound is a good candidate as nonlinear optical material and the analysis of frontier molecular orbitals shows that HB-CA has high excitation energies, good stability and high chemical hardness.
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.