Analysis on solvated molecules with a new energy partitioning scheme for intra- and intermolecular interactions

J Phys Chem B. 2006 Jun 29;110(25):12714-20. doi: 10.1021/jp061017s.

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.