VBPCM:A Valence Bond Method that Incorporates a Polarizable Continuum Model

Lingchun Song; Wei Wu; Qianner ZhangSason Shaik

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VBPCM:A Valence Bond Method that Incorporates a Polarizable Continuum Model

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The paper introduces a valence bond (VB) method that incorporates a polarizable continuum model of solvation,the self-consistent reaction field model.The solvation model achieves self-consistency for the charge density of the solute based on a linear combination of VB structures that interact with the reaction field of the solvent.The coupling of VB calculations with a solvent model enables one to compute the ab initio energy profiles of individual VB structures that contribute to a given state and to quantify the VB parameters of the VB state correlation diagram model in solution.Test calculations for a few systems show the validity of the method,which adds to the increasing capabilities of ab initio VB methodology.

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2004年第28期|6017-6024|共8页
作者
Lingchun Song; Wei Wu; Qianner ZhangSason Shaik;
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作者单位

Department of Chemistry,Center for Theoretical Chemistry,and State Key Laboratory of Physical Chemistry of Solid Surfaces,Xiamen University,Xiamen,Fujian 361005,China,and Department of Organic Chemistry and the Use Meitner-Minerva Center for Computat;

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正文语种英语
中图分类物理化学（理论化学）、化学物理学;
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1. Distinguishable electron method (DEM) for electronic structure calculations. V. Static polarizability of H2in the screened valence bond (Wang) approximation [J] . W. R. Scott, B. Kirtman journal of chemical physics . 1973,第8期

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VBPCM:A Valence Bond Method that Incorporates a Polarizable Continuum Model

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