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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Conformational flexibility in terpenes: vibrational circular dichroism (VCD), infrared and Raman study of S-(-)-perillaldehyde.
TL;DR: In this paper, a study of the molecular structure and the infrared and Raman spectra of S-(−)-Perillaldehyde (4-isopropenylcyclohex-1-ene-1 carbaldehyde) is presented.
Journal ArticleDOI
Vibrational analysis of 1,4-diaminoanthraquinone and 1,5-dichloroanthraquinone. A joint FTIR, FT-Raman and scaled quantum mechanical study.
V. Krishnakumar,R. John Xavier +1 more
TL;DR: The vibrational spectra were interpreted with the aid of normal coordinate analysis based on a scaled quantum mechanical force field and unambiguous vibrational assignment of all the fundamentals were made using the potential energy distribution (PED).
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Vibrational spectroscopic (FTIR and FT Raman) studies, first order hyperpolarizabilities and HOMO, LUMO analysis of p-toluenesulfonyl isocyanate using ab initio HF and DFT methods.
K. Parimala,V. Balachandran +1 more
TL;DR: The calculated HOMO and LUMO energies show that charge transfer occurs within the molecule and the dipole moment, polarizability and the hyperpolarizability values of the investigated molecule have been computed using HF and B3LYP methods.
Journal ArticleDOI
Vibrational spectra and scaled quantum chemical studies of the structure of Martius yellow sodium salt monohydrate
TL;DR: In this article, the FT-IR and Raman spectra of Martius Yellow sodium salt Monohydrate (MYM) [2, 4-dinitro-1-naphthol sodium salt] in solid phase have been measured.
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Theoretical investigations on molecular structure, vibrational spectra, HOMO, LUMO, NBO analysis and hyperpolarizability calculations of thiophene-2-carbohydrazide.
TL;DR: Stability of the molecule arising from hyper conjugative interaction and charge delocalization has been analyzed using natural bond orbital (NBO) analysis and the calculated HOMO and LUMO energies confirm that charge transfer occurs within the molecule.
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.