A quasiclassical trajectory study of the H+H2O→ OH+H2 reaction dynamics at 1.4 eV collision energy on a new ab initio potential energy surface

被引：18

作者：

Castillo, JF ^{[1
]}

Aoiz, FJ ^{[1
]}

Bañares, L ^{[1
]}

机构：

[1] Univ Complutense Madrid, Fac Ciencias Quim, Dept Quim Fis, E-28040 Madrid, Spain

来源：

CHEMICAL PHYSICS LETTERS | 2002年 / 356卷 / 1-2期

关键词：

D O I：

10.1016/S0009-2614(02)00376-7

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：

A quasi-classical trajectory (QCT) study of the H + H2O reaction is reported on the new fully ab initio YZCL2 potential energy surface calculated by Collins and co-workers. OH and H-2 rotational distributions. H-2 co-product internal energy release distributions and state-resolved differential cross sections have been calculated at a collision energy of 1.4 eV. The theoretical results are compared with recent experimental determinations showing a good general agreement. The present QCT calculations support the accuracy of the YZCL2 PES in predicting the dynamics of the title reaction. (C) 2002 Elsevier Science B.V. All rights reserved.

引用

页码：120 / 126

页数：7

共 35 条

[1] The dynamics of the reaction OH+D-2->HOD+D: Crossed beam experiments and quantum mechanical scattering calculations on ab initio potential energy surfaces [J].

Alagia, M ;

Balucani, N ;

Casavecchia, P ;

Stranges, D ;

Volpi, GG ;

Clary, DC ;

Kliesch, A ;

Werner, HJ .

CHEMICAL PHYSICS, 1996, 207 (2-3) :389-409

[2]

Aoiz FJ, 1998, ADV CLAS TR, V3, P121

[3] The branching ratio between reaction and relaxation in the removal of H2O from its |04⟩- vibrational state in collisions with H atoms [J].

Barnes, PW ;

Sims, IR ;

Smith, IWM ;

Lendvay, G ;

Schatz, GC .

JOURNAL OF CHEMICAL PHYSICS, 2001, 115 (10) :4586-4592

[4] THEORETICAL-STUDIES OF POLYATOMIC BIMOLECULAR REACTION DYNAMICS [J].

BOWMAN, JM ;

SCHATZ, GC .

ANNUAL REVIEW OF PHYSICAL CHEMISTRY, 1995, 46 :169-195

[5] A quasiclassical trajectory study of H+H2O→OH+H2:: Angular distributions and OH angular momentum alignment [J].

Bradley, KS ;

Schatz, GC .

JOURNAL OF CHEMICAL PHYSICS, 1998, 108 (19) :7994-8003

[6] EFFECT OF REAGENT VIBRATION ON THE H+HOD REACTION - AN EXAMPLE OF BOND-SPECIFIC CHEMISTRY [J].

BRONIKOWSKI, MJ ;

SIMPSON, WR ;

ZARE, RN .

JOURNAL OF PHYSICAL CHEMISTRY, 1993, 97 (10) :2194-2203

[7] The H+H2O→OH+H2 reaction:: OH state-resolved differential cross-sections and H2 internal energy disposals [J].

Brouard, M ;

Burak, I ;

Markillie, GAJ ;

McGrath, K ;

Vallance, C .

CHEMICAL PHYSICS LETTERS, 1997, 281 (1-3) :97-104

[8] The dynamics of the reactions H+H2O→OH+H2 and H+D2O→OD+HD at 1.4 eV [J].

Brouard, M ;

Burak, I ;

Joseph, DM ;

Markillie, GAJ ;

Minayev, D ;

O'Keeffe, P ;

Vallance, C .

JOURNAL OF CHEMICAL PHYSICS, 2001, 114 (15) :6690-6701

[9] Dynamics of the H+D2O->D+HOD hydrogen exchange reaction [J].

Brownsword, RA ;

Hillenkamp, M ;

Laurent, T ;

Vatsa, RK ;

Volpp, HR ;

Wolfrum, J .

CHEMICAL PHYSICS LETTERS, 1996, 259 (3-4) :375-380

[10] Crossed-beam studies of reaction dynamics [J].

Casavecchia, P ;

Balucani, N ;

Volpi, GG .

ANNUAL REVIEW OF PHYSICAL CHEMISTRY, 1999, 50 :347-376

← 1 2 3 4 →