TITLE

Development of additive isotropic site potential for exchange-repulsion energy, based on intermolecular perturbation theory

AUTHOR(S)
Yokogawa, Daisuke; Sato, Hirofumi; Gusarov, Sergey; Kovalenko, Andriy
PUB. DATE
December 2009
SOURCE
Canadian Journal of Chemistry;Dec2009, Vol. 87 Issue 12, p1727
SOURCE TYPE
Academic Journal
DOC. TYPE
Article
ABSTRACT
We have developed an additive spherical site potential for exchange-repulsion energy by applying the local density approximation in Hilbert space, the local-site approximation, and the s-type auxiliary basis set to the equation derived from intermolecular perturbation theory. The method efficiently addresses the decomposition of molecular interactions derived from quantum chemistry into additive spherical site potentials, required as force field input in a statistical-mechanical, reference interaction site model (RISM and 3D-RISM), molecular theory of solvation. The present method reproduces the exchange-repulsion energy between simple molecules obtained from quantum chemical calculations.
ACCESSION #
47129732

 

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