Analysis on solvated molecules with a new energy partitioning scheme for intra- and intermolecular interactions |
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Authors: | Sato Hirofumi Sakaki Shigeyoshi |
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Institution: | Department of Molecular Engineering, Kyoto University, Kyoto, 615-8510, Japan. |
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Abstract: | A new partitioning scheme for the total energy of molecules is presented. In the scheme, the Hartree-Fock total energy of a molecular system is represented as the sum of one- and two-center terms exactly. The present method provides physically reasonable behavior for a wide range of interactions, and intermolecular interaction is treated equivalently with intramolecular interaction. The method is applied to analysis on the inter- and intramolecular interactions of molecular complexes both in gas phase and in aqueous solution. The results strongly indicate that the present method is a powerful tool to understand not only the bonding nature of molecules but also interaction between molecules. |
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