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

Norio Yoshida; Shigeki Kato

doi:10.1063/1.1289465

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

Norio Yoshida, Shigeki Kato

Research output: Contribution to journal › Article › peer-review

44 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 language	English
Pages (from-to)	4974-4984
Number of pages	11
Journal	Journal of Chemical Physics
Volume	113
Issue number	12
DOIs	https://doi.org/10.1063/1.1289465
Publication status	Published - Sept 22 2000
Externally published	Yes

All Science Journal Classification (ASJC) codes

General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1063/1.1289465

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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.",

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AU - Kato, Shigeki

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N2 - 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.

AB - 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.

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

Abstract

All Science Journal Classification (ASJC) codes

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