SOLVATION ENERGY OF NONEQUILIBRIUM POLARIZATION: OLD QUESTION, NEW   ANSWER

doi:10.1142/S0219633610005591

CORC > 北京大学 > 化学与分子工程学院

	SOLVATION ENERGY OF NONEQUILIBRIUM POLARIZATION: OLD QUESTION, NEW ANSWER
	Li, Xiang-Yuan ; He, Fu-Cheng ; Fu, Ke-Xiang ; Liu, Wenjian
刊名	journal of theoretical computational chemistry
	2010
关键词	Nonequilibrium solvation free energy constrained equilibrium solvent reorganization energy ELECTRON-TRANSFER REACTIONS CAVITY MODEL FRCM REORGANIZATION ENERGY TREATING EQUILIBRIUM CONTINUUM MODEL RADICAL-ANIONS SOLVENT CHARGE FORMULATION DISTANCE
DOI	10.1142/S0219633610005591
英文摘要	Although an old question, the electrostatic free energy of nonequilibrium solvation in a continuous dielectric has recently been disputed. Here we show that the nonequilibrium solvation energy can be obtained without any ambiguity by imposing a suitable external electric field with its source localized in the ambient so as to bring the nonequilibrium into an equilibrium state but constrain its charge distribution, polarization, and entropy unchanged. As an application, a two-sphere cavity model is proposed for estimating the solvent reorganization energy, which solves the longstanding issue that it tends to be overestimated by a factor of two by the popular continuum models.; Chemistry, Multidisciplinary; SCI(E); 13; ARTICLE; 23-37; 9
语种	英语
内容类型	期刊论文
源URL	[http://ir.pku.edu.cn/handle/20.500.11897/396032]
专题	化学与分子工程学院
推荐引用方式 GB/T 7714	Li, Xiang-Yuan,He, Fu-Cheng,Fu, Ke-Xiang,et al. SOLVATION ENERGY OF NONEQUILIBRIUM POLARIZATION: OLD QUESTION, NEW ANSWER[J]. journal of theoretical computational chemistry,2010.
APA	Li, Xiang-Yuan,He, Fu-Cheng,Fu, Ke-Xiang,&Liu, Wenjian.(2010).SOLVATION ENERGY OF NONEQUILIBRIUM POLARIZATION: OLD QUESTION, NEW ANSWER.journal of theoretical computational chemistry.
MLA	Li, Xiang-Yuan,et al."SOLVATION ENERGY OF NONEQUILIBRIUM POLARIZATION: OLD QUESTION, NEW ANSWER".journal of theoretical computational chemistry (2010).