Ultrafast excited-state charge transfer at a conical intersection: effects of an environment

被引：14

作者：

Burghardt, I

Cederbaum, LS

Hynes, JT

机构：

[1] Ecole Normale Super, Dept Chem, F-75231 Paris, France

[2] Univ Heidelberg, INF, D-69120 Heidelberg, Germany

[3] Univ Colorado, Dept Chem & Biochem, Boulder, CO 80309 USA

来源：

COMPUTER PHYSICS COMMUNICATIONS | 2005年 / 169卷 / 1-3期

关键词：

photochemistry; solvent effects; conical intersections;

D O I：

10.1016/j.cpc.2005.03.022

中图分类号：

TP39 [计算机的应用];

学科分类号：

081203 ; 0835 ;

摘要：

Excited-state processes at conical intersections (CIs) involving charge transfer phenomena can depend sensitively on the influence of a polar and polarizable environment. To describe the chromophore-environment interaction for such situations, we propose a theoretical formulation in terms of a diabatic free energy model depending on molecular coordinates plus a solvent coordinate. We focus on the S-1-S-0 CI in protonated Schiff bases, representing a model for retinal isomerization, and comment upon static and dynamic solvation effects. (c) 2005 Elsevier B.V. All rights reserved.

引用

页码：95 / 98

页数：4

共 6 条

[1] NONEQUILIBRIUM FREE-ENERGY FUNCTIONS, RECOMBINATION DYNAMICS, AND VIBRATIONAL-RELAXATION OF I2- IN ACETONITRILE - MOLECULAR-DYNAMICS OF CHARGE FLOW IN THE ELECTRONICALLY ADIABATIC LIMIT [J].