Journal ArticleDOI
Molvib - A flexible program for force field calculations
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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Potentially useful to NLO materials: 4-Chloro-3-(trifluoromethyl)aniline, 4-bromo-3-(trifluoromethyl)aniline and 4-fluoro-3-(trifluoromethyl)aniline are combined experimental and theoretical vibrational analysis
TL;DR: In this paper, the vibrational analysis of 4-chloro-3-(trifluoromethyl)aniline, 4-bromo, 3-branched trifluoric acid, and 4-fluoro-3-triffluorometthyl aniline is studied through an experiment by means that of Fourier Transform-Infrared and Fourier transform-Raman techniques.
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Molecular structure, spectroscopic (FTIR, FT-Raman, 13C and 1H NMR, UV), polarizability and first-order hyperpolarizability, HOMO-LUMO analysis of 2,4-difluoroacetophenone.
TL;DR: A complete vibrational assignment and analysis of the fundamental modes of the compound were carried out and the polarizability, the first hyperpolarizability and total dipole moment of the molecule have been calculated.
Journal ArticleDOI
Thermal and magnetic properties and vibrational analysis of 4-(dimethylamino) pyridine: a quantum chemical approach.
TL;DR: The theoretically spectrograms for FT-IR and FT-Raman spectra of the title molecule have been constructed which show good agreement with recorded spectra.
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Darstellung, Kristallstruktur, spektroskopische Charakterisierung und Normalkoordinatenanalyse von trans‐[PtF2(Py)4](BPh4)2 · 2H2O
H.‐H. Drews,W. Preetz +1 more
TL;DR: In this paper, the 19F NMR spectrum of trans-[PtF2(Py)4] (BPh4)2 with XeF2 in propylencarbonate is presented.
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Molecular structure, vibrational spectroscopy, NBO and HOMO, LUMO studies of o-methoxybenzonitrile.
TL;DR: The predicted first hyperpolarizability also shows that the molecule might have a reasonably good non-linear optical (NLO) behavior and the calculated HOMO-LUMO energy gap reveals 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.