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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Vibrational analysis of 4-amino pyrazolo (3,4-d) pyrimidine A joint FTIR, Laser Raman and scaled quantum mechanical studies.
M. Arivazhagan,J. Senthil kumar +1 more
TL;DR: The FTIR and Laser Raman spectra of 4-amino pyrazolo (3,4-d) pyrimidine have been measured and the calculated HOMO and LUMO energies shows that charge transfer occur within the molecule.
Journal ArticleDOI
The spectroscopic (FT-IR, FT-Raman), NCA, first order hyperpolarizability, NBO analysis, HOMO and LUMO analysis of L-cysteine by ab inito HF and density functional method.
TL;DR: The calculated first hyperpolarizability shows that the molecule is an attractive molecule for future applications in non-linear optics and HOMO and LUMO energies show that charge transfer occurs within the molecule.
Journal ArticleDOI
Conformational landscape in chiral terpenes from vibrational spectroscopy and quantum chemical calculations: S-(+)-carvone
TL;DR: In this paper, from a complete assignment of the IR and Raman spectra and the results obtained from the study of the VCD spectrum of the title compound, the three most stable rotamers have been detected experimentally in the liquid phase for the first time.
Journal ArticleDOI
Vibrational spectroscopic, first-order hyperpolarizability and HOMO, LUMO studies of 4-chloro-2-(trifluoromethyl) aniline based on DFT calculations.
TL;DR: The calculated HOMO-LUMO energy gap shows that charge transfer occurs within the molecule and shows that 4C2TFA might have microscopic non-linear optical (NLO) behavior with non-zero values.
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Quantum chemical studies on structure of 2-amino-5-nitropyrimidine.
M. Arivazhagan,V.P. Subhasini +1 more
TL;DR: The predicted first hyperpolarizability suggests that the title compound is an attractive object for future studies of non-linear optical properties and calculations shows that charge transfer occur within the molecule and their related molecular properties were discussed.
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.