On the calculation of the dissociation rate constant of the water dimer by the ab initio anharmonic RRKM theory

被引：43

作者：

Yao, L. ^{[1
,2
,3
]}

He, R. X. ^{[4
]}

Mebel, A. M. ^{[5
]}

Lin, S. H. ^{[2
,3
]}

机构：

[1] Dalian Maritime Univ, Dept Phys, Dalian 116023, Peoples R China

[2] Acad Sinica, Inst Atom & Mol Sci, Taipei 10764, Taiwan

[3] Natl Chiao Tung Univ, Dept Appl Chem, Hsinchu, Taiwan

[4] Southwest Univ, Sch Chem & Chem Engn, Chongqing, Peoples R China

[5] Florida Int Univ, Dept Chem & Biochem, Miami, FL 33199 USA

来源：

CHEMICAL PHYSICS LETTERS | 2009年 / 470卷 / 4-6期

基金：

中国国家自然科学基金;

关键词：

CANONICAL VARIATIONAL CALCULATIONS; UNIMOLECULAR RATE CONSTANTS; TRANSITION-STATE THEORY; BOND ORDER METHOD; DYNAMICAL NUCLEATION; RAMAN-SPECTROSCOPY; STEEPEST-DESCENT; CLUSTERS; MOLECULES; DENSITIES;

D O I：

10.1016/j.cplett.2009.01.074

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：

The dissociation rate constant of the water dimer was calculated by using the method proposed by Yao and Lin (YL method). The dividing surface method and RRKM theory are used to calculate the pseudo transition state and the rate constant, respectively. For the canonical case at temperature range of 243-1000 K and for the microcanonical system at total energy 1411-4000 cm(1), the anharmonic rate constant, around 10(9)-10(11) s(1), is close to the experimental prediction. The present results indicate that the anharmonic effect should be included and YL method is suitable for calculating dissociation rate constants of such small flexible water cluster. (C) 2009 Elsevier B. V. All rights reserved.

引用

页码：210 / 214

页数：5

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