Article ID Journal Published Year Pages File Type
5413541 Journal of Molecular Liquids 2007 4 Pages PDF
Abstract
Within the framework of RISM-SCF theory, a few coupling between solute and solvent molecules are examined. We report the performance of Mulliken-type and dual-type methods in addition to the conventional method. The interaction by the dual-type is moderate relative to the other two methods and the dual-type is useful to understand the solvation effect qualitatively.
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Related Topics
Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry
Preview
Alternative couplings of solute-solvent interaction in RISM-SCF method
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