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

Norio Yoshida, Shigeki Kato

Research output: Contribution to journalArticlepeer-review

36 Citations (Scopus)

Abstract

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.

Original languageEnglish
Pages (from-to)4974-4984
Number of pages11
JournalJournal of Chemical Physics
Volume113
Issue number12
DOIs
Publication statusPublished - Sep 22 2000
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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