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Tarasov Yu. I., Kochikov I. V., Spiridonov V. P., Kuramshina G. M., Saakjan A. S. 

Scaling of Cubic Force Constants in Electron Diffraction Structure Analysis with Application to C4H4S as a Sample

Abstract

The contributions of quantum chemical cubic constants of intramolecular force fields calculated in different approximations are considered with respect to analysis of theoretical electron diffraction intensities. Certain underestimation of anharmonic effects was found in case of low-level calculations disregarding electron density correlations. The analysis of anharmonic contributions to electron diffraction intensities confirms that theoretical calculations are the satisfactory source of cubic force constants. The empirical scaling of these constants partly allows to overcome the difficulties associated with the limited accuracy of low level theoretical calculations.
Moscow University Chemistry Bulletin.
2001, Vol. 42, No. 2, P. 95
   

Copyright (C) Chemistry Dept., Moscow State University, 2002
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