Effect of the initial orientation on the reaction attributes for Li+FH→Lif+H on an AB initio surface

Noorbatch, I. ; Sathyamurthy, N. (1982) Effect of the initial orientation on the reaction attributes for Li+FH→Lif+H on an AB initio surface Chemical Physics Letters, 93 (5). pp. 432-435. ISSN 0009-2614

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Official URL: http://www.sciencedirect.com/science/article/pii/0...

Related URL: http://dx.doi.org/10.1016/0009-2614(82)83216-8

Abstract

Results of a three-dimensional quasiclassical trajectory investigation of the orientation dependence of the reaction cross section and the product energy distribution are reported for the title reaction on an ab initio potential-energy surface. The reaction is preferred at the F end rather than at the H end of the molecule. Also, the attack by the Li atom at the F end of the molecule leads to a large product rotational excitation while a broadside attack favors a higher vibrational excitation. This is attributed to the collissions occuring at larger impact parameters for the former than for the latter.

Item Type:Article
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ID Code:43838
Deposited On:17 Jun 2011 04:40
Last Modified:17 Jun 2011 04:40

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