SOLVENT-INDUCED PROTON-TRANSFER IN STRONGLY H-BONDED COMPLEXES - AN ADIABATIC DYNAMIC SIMULATION STUDY

被引：109

作者：

BORGIS, D

TARJUS, G

AZZOUZ, H

机构：

[1] Laboratoire de Physique Théorique des Liquides, Université Pierre et Marie Curie, 75252 Paris Cedex 05

来源：

JOURNAL OF PHYSICAL CHEMISTRY | 1992年 / 96卷 / 08期

关键词：

D O I：

10.1021/j100187a003

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：

We study, by an adiabatic dynamical simulation technique, a mixed classical-quantum model for strongly H-bonded complexes in polar solvents. The solvent influence on the adiabatic proton dynamics is considered and its consequences on proton-transfer rate constant are discussed. In particular, we show that, for large enough coupling to the solvent, the system passes from a "vibrational" to a "reactive" behavior.

引用

页码：3188 / 3191

页数：4

共 25 条

[1]

Bell R. P., 1973, PROTON CHEM

[2] MOLECULAR-DYNAMICS SIMULATION FOR A MODEL NONADIABATIC PROTON-TRANSFER REACTION IN SOLUTION [J].