Differential cross sections from quantum calculations on coupled ab initio potential energy surfaces and scattering experiments for Cl(2P)+H2 reactions -: art. no. 013201

被引:63
作者
Balucani, N [1 ]
Skouteris, D
Cartechini, L
Capozza, G
Segoloni, E
Casavecchia, P
Alexander, MH
Capecchi, G
Werner, HJ
机构
[1] Univ Perugia, Dipartimento Chim, I-06123 Perugia, Italy
[2] Univ Maryland, Dept Chem & Biochem, College Pk, MD 20742 USA
[3] Univ Stuttgart, Inst Theoret Chem, D-75069 Stuttgart, Germany
关键词
D O I
10.1103/PhysRevLett.91.013201
中图分类号
O4 [物理学];
学科分类号
0702 ;
摘要
To assess the relative reactivity of the spin-orbit excited state of atomic Cl with molecular hydrogen, we have measured differential cross sections using an atomic Cl beam with a known concentration of the ground and excited spin-orbit states. These are compared with the first determination of the cross sections from quantum mechanical scattering calculations on a set of coupled ab initio potential energy surfaces. The comparison suggests that these surfaces may underestimate the degree of rotational excitation of the HCl products and that the excited spin-orbit state plays a minor role in the reaction.
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页数:4
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