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Proceedings Paper

Use Of Matrix Methods In The Calculation Of The Normal Modes Of Molecular Vibrations And Refinement Of Molecular Force Fields
Author(s): Vasudevan Lakshminarayanan
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Paper Abstract

In this article the various matrices and matrix operations used in the analysis of vibrational spectra of polyatomic molecules are described. This is applied to the quantitative refinement of molecular force fields for Wilson G-F calculations and criteria are developed which must be satisfied by an acceptable force field. This method permits an unambiguous choice between different force fields which predict the observed frequencies but give different potential energy distributions amongst the various internal coordinates.

Paper Details

Date Published: 30 December 1981
PDF: 8 pages
Proc. SPIE 0288, Los Alamos Conf on Optics '81, (30 December 1981); doi: 10.1117/12.932059
Show Author Affiliations
Vasudevan Lakshminarayanan, University of California (United States)

Published in SPIE Proceedings Vol. 0288:
Los Alamos Conf on Optics '81
Donald H. Liebenberg, Editor(s)

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