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Electrostatic model for infrared intensities in a spectroscopically determined molecular mechanics force field
Author(s) -
Palmo Kim,
Krimm Samuel
Publication year - 1998
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/(sici)1096-987x(199805)19:7<754::aid-jcc6>3.0.co;2-p
Subject(s) - dipole , atomic charge , force field (fiction) , chemistry , infrared , field (mathematics) , ab initio , molecular dynamics , electrostatics , computational chemistry , molecule , atomic physics , classical mechanics , physics , quantum mechanics , mathematics , pure mathematics
A new electrostatic model for the calculation of infrared intensities in molecular mechanics and molecular dynamics is presented. The model is based on atomic charges, atomic charge fluxes, and internal coordinate dipoles and their fluxes. The internal coordinate dipoles are used instead of atomic dipoles, thus simplifying the derivation of parameters. The model is designed to reproduce ab initio dipole derivatives, and the parameters can be obtained by (iterative) transformations from these, or by linear least squares fitting to them. A first application to linear alkanes has been made. For these molecules, the intensities can be predicted with an average accuracy of 30–40%. © 1998 John Wiley & Sons, Inc. J Comput Chem 19: 754–768, 1998