期刊
CANADIAN JOURNAL OF CHEMISTRY
卷 87, 期 12, 页码 1727-1732出版社
CANADIAN SCIENCE PUBLISHING
DOI: 10.1139/V09-131
关键词
exchange-repulsive potential; intermolecular perturbation theory; quantum chemical calculation; force field; reference interaction site model
资金
- Global COE Program [B-09]
- Ministry of Education, Culture, Sports, Science and Technology (MEXT) in Japan
- JSPS
- National Institute for Nanotechnology (NINT), Alberta, Canada
- National Research Council (NRC) of Canada
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.
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