Tunneling in the F+H2 reaction and its isotopic variants:: the effect of the Van der Waals potential

被引：32

作者：

Takayanagi, T ^{[1
]}

Kurosaki, Y ^{[1
]}

机构：

[1] Japan Atom Energy Res Inst, Adv Sci Res Ctr, Tokai, Ibaraki 31911, Japan

来源：

CHEMICAL PHYSICS LETTERS | 1998年 / 286卷 / 1-2期

关键词：

D O I：

10.1016/S0009-2614(97)01404-8

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：

Cumulative reaction probabilities have been calculated for the F + H-2, D-2 and HD reactions using the three-dimensional quantum scattering method with an emphasis on the threshold behavior of the reaction probabilities. The accurate ab initio potential energy surface of Stark-Werner has been employed. We found small probability peaks just above the reaction threshold for the F + H-2 and D-2 reactions. These peaks are attributed to the quasi-bound resonance states localized in the reactant Van der Waals well. The results for F + HD also show that the Van der Waals potential plays an important role in reaction dynamics. (C) 1998 Elsevier Science B.V.

引用

页码：35 / 39

页数：5

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