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
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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). |
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