Quasiclassical trajectory calculations for the reactions F+HCl, F+HBr, and F+HI

被引：27
作者：
Kornweitz, H
Persky, A [1 ]
机构：
[1] Bar Ilan Univ, Dept Chem, IL-52900 Ramat Gan, Israel
[2] Coll Judea & Samaria, IL-44837 Ariel, Israel
来源：
JOURNAL OF PHYSICAL CHEMISTRY A | 2004年 / 108卷 / 01期
关键词：
D O I：
10.1021/jp030748e
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：
LEPS potential energy surfaces were constructed for the reactions F + HCl, F + HBr, and F + HI so as to reproduce the available experimental kinetic data and data concerning the energy distribution among products as well as possible. Calculations were carried out by the quasiclassical trajectory method. The results are discussed in comparison with available experimental results as well as with results of calculations from other research groups. In general, good agreement with experiment is obtained. This agreement is better than the agreement obtained for the other calculations carried out until now for these reactions.
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页码：140 / 145
页数：6
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