Molecular Ornstein-Zernike approach to the solvent effects on solute electronic structures in solution

Norio Yoshida, Shigeki Kato

研究成果: Contribution to journalArticle査読

36 被引用数 (Scopus)

抄録

A new ab initio electronic structure method for calculating solute electronic properties in solution was derived. The resultant molecular Ornstein-Zernike-self-consistent-field (MOZ-SCF) method was applied to simple solute-solvent systems, such as H2O and H2CO in water solvent. The results were compared with those by the reference interaction site model SCF (RISM-SCF) and polarizable continuum model (PCM) methods.

本文言語英語
ページ(範囲)4974-4984
ページ数11
ジャーナルJournal of Chemical Physics
113
12
DOI
出版ステータス出版済み - 9 22 2000
外部発表はい

All Science Journal Classification (ASJC) codes

  • 物理学および天文学(全般)
  • 物理化学および理論化学

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