A new ab initio based global HOOH(13A") potential energy surface for the O(3P) + H2O(X1A1) ⇆ OH(X2Π) + OH(X2Π) reaction

被引：22

作者：

Li, Jun ^{[1
]}

Guo, Hua ^{[1
]}

机构：

[1] Univ New Mexico, Dept Chem & Chem Biol, Albuquerque, NM 87131 USA

来源：

JOURNAL OF CHEMICAL PHYSICS | 2013年 / 138卷 / 19期

关键词：

CONFIGURATION-INTERACTION CALCULATIONS; OH PLUS OH; TRANSITION-STATE; CROSSED-BEAMS; RATE-CONSTANT; BASIS-SETS; DYNAMICS; ATOMS; SPECTROSCOPY; TEMPERATURE;

D O I：

10.1063/1.4804418

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：

An accurate global potential energy surface is developed for the title reaction by fitting more than 36 000 of ab initio points at the CCSD(T)/AVTZ level using the permutation invariant polynomial method. The canonical rate constants for both the forward and reverse directions of the title reaction are determined on the new potential energy surface and the agreement with experiment is satisfactory. In addition, the dynamics of the forward reaction is investigated with the quasi-classical trajectory method. It is found that this direct abstraction reaction has a backward bias in its product angular distribution, consistent with a direct rebound mechanism. The OH product newly formed by the reaction exhibits a bimodal rotational state distribution, due apparently to secondary collisions with the slowly recoiling spectator OH product. (C) 2013 AIP Publishing LLC.

引用

页数：10

共 60 条

[1]

[Anonymous], 2007, POLYRATE VERSION 9 7

[2] SPECTROSCOPY OF THE TRANSITION-STATE - ELEMENTARY REACTIONS OF THE HYDROXYL RADICAL STUDIED BY PHOTOELECTRON-SPECTROSCOPY OF O-(H2O) AND H3O2- [J].

ARNOLD, DW ;

XU, CS ;

NEUMARK, DM .

JOURNAL OF CHEMICAL PHYSICS, 1995, 102 (15) :6088-6099

[3] Determination of the rate constant for the OH(X2Π)+OH(X2Π) → O(3P)+H2O reaction over the temperature range 293-373 K [J].

Bahng, Mi-Kyung ;

Macdonald, R. Glen .

JOURNAL OF PHYSICAL CHEMISTRY A, 2007, 111 (19) :3850-3861

[4] Evaluated kinetic data for combustion modeling: Supplement II [J].

Baulch, DL ;

Bowman, CT ;

Cobos, CJ ;

Cox, RA ;

Just, T ;

Kerr, JA ;

Pilling, MJ ;

Stocker, D ;

Troe, J ;

Tsang, W ;

Walker, RW ;

Warnatz, J .

JOURNAL OF PHYSICAL AND CHEMICAL REFERENCE DATA, 2005, 34 (03) :757-1397

[5] Kinetic study of OH plus OH and OD plus OD reactions [J].

Bedjanian, Y ;

Le Bras, G ;

Poulet, G .

JOURNAL OF PHYSICAL CHEMISTRY A, 1999, 103 (35) :7017-7025

[6] Molecular beams in space:: Sources of OH(A→X) emission in the space shuttle environment [J].

Bernstein, LS ;

Chin, YH ;

Gardner, JA ;

Broadfoot, AL ;

Lester, MI ;

Tsiouris, M ;

Dressler, RA ;

Murad, E .

JOURNAL OF PHYSICAL CHEMISTRY A, 2003, 107 (49) :10695-10705

[7] Gaussian weighting in the quasiclassical trajectory method [J].

Bonnet, L ;

Rayez, JC .

CHEMICAL PHYSICS LETTERS, 2004, 397 (1-3) :106-109

[8] High-dimensional ab initio potential energy surfaces for reaction dynamics calculations [J].

Bowman, Joel M. ;

Czako, Gabor ;

Fu, Bina .

PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2011, 13 (18) :8094-8111

[9] Potential surfaces and dynamics of the O(3P)+H2O(X1A1)→OH(X2Π)+OH(X2Π) reaction -: art. no. 184307 [J].

Braunstein, M ;

Panfili, R ;

Shroll, R ;

Bernstein, L .

JOURNAL OF CHEMICAL PHYSICS, 2005, 122 (18)

[10] Classical dynamics of state-resolved hyperthermal O(3P) + H2O(1A1) collisions [J].

Braunstein, Matthew ;

Conforti, Patrick F. .

JOURNAL OF CHEMICAL PHYSICS, 2013, 138 (07)

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