Journal
CANADIAN JOURNAL OF CHEMISTRY
Volume 87, Issue 12, Pages 1727-1732Publisher
CANADIAN SCIENCE PUBLISHING
DOI: 10.1139/V09-131
Keywords
exchange-repulsive potential; intermolecular perturbation theory; quantum chemical calculation; force field; reference interaction site model
Categories
Funding
- 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
Ask authors/readers for more resources
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.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available