Self-consistent field, <i>ab initio</i> molecular orbital and three-dimensional reference interaction site model study for solvation effect on carbon monoxide in aqueous solution

DOI PDF 被引用文献43件
  • Hirofumi Sato
    Institute for Molecular Science, Myodaiji, Okazaki 444-8585, Aichi, Japan
  • Andriy Kovalenko
    Institute for Molecular Science, Myodaiji, Okazaki 444-8585, Aichi, Japan
  • Fumio Hirata
    Institute for Molecular Science, Myodaiji, Okazaki 444-8585, Aichi, Japan

抄録

<jats:p>We have developed a three-dimensional (3D) extension of the reference interaction site model-self-consistent field (RISM-SCF) method to treat the electronic structure of a solvated molecule. The site–site treatment of the solute–solvent correlations involving the approximation of radial averaging constitutes a bottleneck of the RISM-SCF method, and thus lacks a 3D picture of the solvation structure for complex solutes. To resolve this problem, we devised out a 3D generalization of the RISM integral equations which yields the 3D correlation functions of interaction sites of solvent molecules around a solute of arbitrary shape. In the present article, we propose a SCF combination of the ab initio molecular orbital (MO) methods and 3D-RISM approach. A benchmark result for carbon monoxide in ambient water is also presented.</jats:p>

収録刊行物

被引用文献 (43)*注記

もっと見る

詳細情報 詳細情報について

問題の指摘

ページトップへ