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Influence of the non‐diagonal part of the potential energy matrix in the SbC1 3 molecule on the results of calculating the force constants of intermolecular interaction
Author(s) -
Kondyurin A. V.,
Byelousova N. K.,
Byelousova S. L.,
Kozulin A. T.
Publication year - 1992
Publication title -
journal of raman spectroscopy
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.748
H-Index - 110
eISSN - 1097-4555
pISSN - 0377-0486
DOI - 10.1002/jrs.1250231103
Subject(s) - intramolecular force , intermolecular force , molecule , chemistry , raman spectroscopy , diagonal , computational chemistry , matrix (chemical analysis) , potential energy , molecular physics , normal mode , vibration , atomic physics , physics , quantum mechanics , stereochemistry , geometry , mathematics , organic chemistry , chromatography
Raman spectra of antimony trichloride in various phases and in crystals of complexes with naphthalene and p ‐xylene were measured. Normal coordinate analyses with different approximations for the potential energy matrix of SbCl 3 were performed. The frequencies of lattice modes and half‐periods of rotational librations of the SbCl 3 molecule were determined. The non‐diagonal elements of the potential energy matrix of AB 3 molecules (in particular SbCl 3 ) were shown to be insensitive to the intermolecular interaction. A normal coordinate analysis for SbCl 3 intramolecular vibrations can be made using as an approximation only the diagonal part of the potential energy matrix for calculating the parameters of intermolecular interaction, which significantly simplifies the calculation and gives sufficient accuracy.