Effect of the initial orientation on the reaction attributes for Li + FH → Lif + H on an AB initio surface
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 t...
| Main Authors: | , |
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| Format: | Article |
| Language: | English |
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ELSEVIER Science B.V.
1982
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| Subjects: | |
| Online Access: | http://irep.iium.edu.my/35873/ http://irep.iium.edu.my/35873/ http://irep.iium.edu.my/35873/ http://irep.iium.edu.my/35873/1/CPL1982.pdf |
| Summary: | 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 collisions occurring at larger impact parameters for the former than for the latter. |
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