Theory and computation of electron transfer reorganization energies with continuum and molecular solvent models

被引：21
作者：
Leontyev, IV
Basilevsky, MV
Newton, MD
机构：
[1] Karpov Inst Phys Chem, Moscow 105064, Russia
[2] Brookhaven Natl Lab, Dept Chem, Upton, NY 11973 USA
来源：
THEORETICAL CHEMISTRY ACCOUNTS | 2004年 / 111卷 / 2-6期
关键词：
solvation models; electron transfer; reorganization energy;
D O I：
10.1007/s00214-003-0546-z
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
Contemporary continuum-based models of solvation in polar media are surveyed and assessed, with special focus on non-equilibrium solvation. A new hybrid approach combining molecular-level treatment of inertial solvent response, and inclusion of inertialess solvent response at the continuum level, is presented and illustrated in terms of calculated equilibrium solvation free energies for small molecular ions and reorganization free energies for model dumbbell systems.
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页码：110 / 121
页数：12
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