Quantum dynamics calculations of the Mu+CH4→MuH+CH3 reaction rate constants

被引：13

作者：

Kerkeni, B ^{[1
]}

Clary, DC ^{[1
]}

机构：

[1] Univ Oxford, Phys & Theoret Chem Lab, Phys Chem Lab, Oxford OX1 3QZ, England

来源：

CHEMICAL PHYSICS LETTERS | 2006年 / 421卷 / 4-6期

基金：

英国工程与自然科学研究理事会;

关键词：

D O I：

10.1016/j.cplett.2005.12.107

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 report reduced dimensionality quantum mechanical calculations of the rate constants of the Mu + CH4 -> MuH + CH3 reaction. An ab initio potential energy surface is developed to describe the reactive process in a two-dimensional space and incorporates the zero-point energy of the spectator modes using the CCSD(T, full)/cc-pVTZ//MP2(full)/cc-pVTZ method. Scattering calculations produced reaction probabilities and total rate constants. MuH products are formed mainly in their ground vibrational state. Reaction from the first stretch excited state of CH4(s = 1) is found to be more important than that from CH4(s = 0) ground state. Rate constants exhibit pronounced quantum tunneling in the considered temperature range [200-2000 K] and a reasonable comparison is noticed with experiment. (c) 2005 Elsevier B.V. All rights reserved.

引用

页码：499 / 503

页数：5

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