The analysis of different models of interatomic interactions in computing the molecular vibration spectra

The analysis of different models of interatomic interactions in computing the molecular vibration spectra Full article

Journal

Journal of Molecular Structure
ISSN: 0022-2860 , E-ISSN: 1872-8014

Output data

Year: 1975, Volume: 29, Number: 2, Pages: 277-284 Pages count : 8 DOI: 10.1016/0022-2860(75)85036-8

Authors

Kozlov A.S. ¹ , Pivina T.S. ² , Shlyapochnikov V.A. ²

Affiliations

1	The I. M. Gubkin Institute of Petrochemical and Gas Industry, MoscowU.S.S.R.
2	The N.D. Zelinskii Institute of Organic Chemistry, Academy of Sciences of the U.S.S.R., MoscowU.S.S.R.

The computation of the vibration spectrum of the nitromethane molecule demonstrated that the solution of the vibration problem is essentially defined by the choice of nonvalent interaction potentials. The analysis of the F matrix enabled us to propose the formalism for the choice of potentials and their application in solving the vibration problems. Dashevskii's, Ramachandran's, Magnasco's, Kitaigorodskii's and Scott—Scheraga's potentials were investigated. In this sense the first two sets of potentials were found to be the best.

Kozlov A.S. , Pivina T.S. , Shlyapochnikov V.A.
The analysis of different models of interatomic interactions in computing the molecular vibration spectra
Journal of Molecular Structure. 1975. V.29. N2. P.277-284. DOI: 10.1016/0022-2860(75)85036-8 WOS Scopus OpenAlex

Web of science:	WOS:A1975AZ49300009
Scopus:	2-s2.0-49649134906
OpenAlex:	W1985070963

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