The dissociation mechanism of H2O in water studied by first-principles molecular dynamics

被引：86

作者：

Trout, BL ^{[1
]}

Parrinello, M ^{[1
]}

机构：

[1] Max Planck Inst Festkorperforsch, D-70569 Stuttgart, Germany

来源：

CHEMICAL PHYSICS LETTERS | 1998年 / 288卷 / 2-4期

关键词：

D O I：

10.1016/S0009-2614(98)00286-3

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 have performed a series of Car-Parrinello simulations to investigate the dissociation of H2O in water. An intramolecular O-H bond length was chosen as the reaction coordinate and its value was increased in increments of 0.1 Angstrom. At each point along the reaction coordinate, time-averaged properties were determined and the free energy profile as a function of the reaction coordinate was calculated. The transition state corresponds to a value of the reaction coordinate of 1.7-1.8 Angstrom. At this point and beyond, products are formed after the H3O+ or OH- hop so that they become separated by two solvation shells. (C) 1998 Elsevier Science B.V. All rights reserved.

引用

页码：343 / 347

页数：5

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