| DOI | Resolve DOI: https://doi.org/10.1139/V09-131 |
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| Author | Search for: Yokogawa, Daisuke1; Search for: Sato, Hirofumi; Search for: Gusarov, Sergey1; Search for: Kovalenko, Andriy1 |
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| Affiliation | - National Research Council of Canada. Nanotechnology
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| Format | Text, Article |
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| Subject | exchange-repulsive potential; intermolecular perturbation theory; quantum chemical calculation; force field; reference interaction site model |
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| 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. |
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| Publication date | 2009-11-28 |
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| Publisher | National Research Council of Canada. NRC Research Press |
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| In | |
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| Language | English |
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| Peer reviewed | Yes |
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| NPARC number | 23004706 |
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| Export citation | Export as RIS |
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| Report a correction | Report a correction (opens in a new tab) |
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| Record identifier | 9451be59-3ea2-42b7-9c80-b97412d89f92 |
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| Record created | 2018-12-11 |
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| Record modified | 2023-01-25 |
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