Use Of Matrix Methods In The Calculation Of The Normal Modes Of Molecular Vibrations And Refinement Of Molecular Force Fields

Vasudevan Lakshminarayanan

doi:10.1117/12.932059

30 December 1981 Use Of Matrix Methods In The Calculation Of The Normal Modes Of Molecular Vibrations And Refinement Of Molecular Force Fields

Vasudevan Lakshminarayanan

Author Affiliations +

Proceedings Volume 0288, Los Alamos Conf on Optics '81; (1981) https://doi.org/10.1117/12.932059
Event: Los Alamos Conference on Optics, 1981, Los Alamos, United States

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.

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Vasudevan Lakshminarayanan "Use Of Matrix Methods In The Calculation Of The Normal Modes Of Molecular Vibrations And Refinement Of Molecular Force Fields", Proc. SPIE 0288, Los Alamos Conf on Optics '81, (30 December 1981); https://doi.org/10.1117/12.932059

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