Article ID Journal Published Year Pages File Type
5383960 Chemical Physics Letters 2011 7 Pages PDF
Abstract
► Isotropic site-site potential for exchange repulsion energy based on QM calculation. ► The potential can be applied to integral equation theories, such as RISM. ► Isotropic site-site potential for metal complex can be constructed.
Related Topics
Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry
Preview
Development of isotropic site-site potential for exchange repulsion energy based on ab initio calculation. I. Closed shell system
Authors
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