SOLVATION ENERGY OF NONEQUILIBRIUM POLARIZATION: OLD QUESTION, NEW ANSWER

doi:10.1142/S0219633610005591

CORC > 化学研究所 > 中国科学院化学研究所

	SOLVATION ENERGY OF NONEQUILIBRIUM POLARIZATION: OLD QUESTION, NEW ANSWER
	Li, Xiang-Yuan 1; He, Fu-Cheng 1; Fu, Ke-Xiang 1; Liu, Wenjian 2,3
刊名	JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY
	2010
卷号	9 页码:23-37
关键词	Nonequilibrium Solvation Free Energy Constrained Equilibrium Solvent Reorganization Energy
ISSN号	0219-6336
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.
语种	英语
出版者	WORLD SCIENTIFIC PUBL CO PTE LTD
WOS记录号	WOS:000275996900003
内容类型	期刊论文
源URL	[http://ir.iccas.ac.cn/handle/121111/70345]
专题	中国科学院化学研究所
通讯作者	Li, Xiang-Yuan
作者单位	1.Sichuan Univ, Coll Chem Engn, Chengdu 610065, Peoples R China 2.Peking Univ, Coll Chem & Mol Engn, State Key Lab Rare Earth Mat Chem & Applicat, Inst Theoret & Computat Chem,Beijing Natl Lab Mol, Beijing 100871, Peoples R China 3.Peking Univ, Ctr Computat Sci & Engn, Beijing 100871, Peoples R China
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,2010,9:23-37.
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,9,23-37.
MLA	Li, Xiang-Yuan,et al."SOLVATION ENERGY OF NONEQUILIBRIUM POLARIZATION: OLD QUESTION, NEW ANSWER".JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY 9(2010):23-37.