Effect of solvent fluctuations on proton transfer dynamics:: a hybrid AM1/MM molecular dynamics simulation on the [H3N-H-NH3]+ system

被引：7

作者：

Li, GS ^{[1
]}

Costa, MTCM ^{[1
]}

Millot, C ^{[1
]}

Ruiz-López, MF ^{[1
]}

机构：

[1] Univ Henri Poincare, Chim Theor Lab, CNR, UMR 7565, F-54506 Vandoeuvre Nancy, France

来源：

CHEMICAL PHYSICS | 1999年 / 240卷 / 1-2期

关键词：

D O I：

10.1016/S0301-0104(98)00370-X

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：

Combined AM1/TIP3P Molecular Dynamics simulations have been carried out to investigate proton transfer dynamics in aqueous solution for the proton-bound ammonia dimer model system. The distance between nitrogen atoms has been fixed to 2.62 Angstrom so that proton transfer events occur every 10-20 ps in average. The chemical reaction is clearly shown to be preceded by a solvent fluctuation which starts about 700 fs before reaching the transition structure. (C) 1999 Elsevier Science B.V. All rights reserved.

引用

页码：93 / 99

页数：7