Product vibrational distributions in CH3Br photodissociation

被引：3

作者：

Escure, Christelle ^{[1
,2
]}

Leininger, Thierry ^{[3
,4
]}

Lepetit, Bruno ^{[1
,2
]}

机构：

[1] Univ Toulouse, UPS, Lab Collis Agregats, IRSAMC, F-31062 Toulouse, France

[2] CNRS, UMR 5589, F-31062 Toulouse, France

[3] Univ Toulouse, UPS, Lab Chim & Phys, IRSAMC, F-31062 Toulouse, France

[4] CNRS, UMR 5626, F-31062 Toulouse, France

来源：

CHEMICAL PHYSICS LETTERS | 2009年 / 480卷 / 1-3期

关键词：

POTENTIAL-ENERGY SURFACES; METHYL-IODIDE; AB-INITIO; 1ST CONTINUUM; BASIS-SETS; DYNAMICS; BAND; PHOTOFRAGMENTATION; SPECTRA; HALIDES;

D O I：

10.1016/j.cplett.2009.08.077

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 performed a theoretical study of the photodissociation dynamics of CH3Br in the (A) over tilde band using a wavepacket propagation technique on coupled ab initio potential energy surfaces corresponding to the (3)Q(1) and (1)Q(1) states correlated at large distance with the Br ground spin-orbit state, as well as the (3)Q(0) and 4E states correlated to the excited one. The methyl umbrella vibrational product state distributions are found in very good agreement with experimental results. They are hotter for Br than for Br*, and this is related to the shapes of the (3)Q(0) and (1)Q(1) potentials. (C) 2009 Elsevier B.V. All rights reserved.

引用

页码：62 / 66

页数：5

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