ISSN:
0192-8651
Keywords:
molecular mechanics
;
spectroscopically determined force field
;
infrared intensities
;
electrostatic model
;
alkanes
;
Chemistry
;
Theoretical, Physical and Computational Chemistry
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
,
Computer Science
Notes:
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
Additional Material:
4 Ill.
Type of Medium:
Electronic Resource
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