title: New generation of the reference interaction site model self-consistent field method: introduction of spatial electron density distribution to the solvation theory.
abstract: The authors propose the new generation of the reference interaction site model self-consistent field (RISM-SCF) method for the solvation effect on the electronic structure of a solute molecule, in which the procedure proposed by Gill et al. [J. Chem. Phys. 96, 7178 (1992)] is adopted. Main improvements are the introduction of spatial electron density distribution and the removal of the grid dependency that is inherent in the original RISM-SCF. The procedure also provides very stable determination of the effective charges even if a buried atom exists in the target molecule and eventually extends the applicability of the RISM-SCF. To demonstrate the superiority of our method, sample calculations for H2O, C2H5OH, and HLi in aqueous solution are presented.
authors.affiliation: Department of Molecular Engineering, Graduate School of Engineering, Kyoto University, Kyoto 615-8510, Japan.
authors.forename: Daisuke
authors.initials: D
authors.lastname: Yokogawa
authors.forename: Hirofumi
authors.initials: H
authors.lastname: Sato
authors.forename: Shigeyoshi
authors.initials: S
authors.lastname: Sakaki