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...
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| Format: | Article |
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ELSEVIER Science B.V.
1982
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| 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 |
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iium-35873 |
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eprints |
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iium-358732014-03-09T01:56:27Z http://irep.iium.edu.my/35873/ Effect of the initial orientation on the reaction attributes for Li + FH → Lif + H on an AB initio surface Ibrahim Ali , Noorbatcha N., Sathyamurthy QD Chemistry 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. ELSEVIER Science B.V. 1982-12-17 Article PeerReviewed application/pdf en http://irep.iium.edu.my/35873/1/CPL1982.pdf Ibrahim Ali , Noorbatcha and N., Sathyamurthy (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 http://www.sciencedirect.com/science/article/pii/0009261482832168 DOI: 10.1016/0009-2614(82)83216-8 |
| repository_type |
Digital Repository |
| institution_category |
Local University |
| institution |
International Islamic University Malaysia |
| building |
IIUM Repository |
| collection |
Online Access |
| language |
English |
| topic |
QD Chemistry |
| spellingShingle |
QD Chemistry Ibrahim Ali , Noorbatcha N., Sathyamurthy Effect of the initial orientation on the reaction attributes for Li + FH → Lif + H on an AB initio surface |
| description |
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. |
| format |
Article |
| author |
Ibrahim Ali , Noorbatcha N., Sathyamurthy |
| author_facet |
Ibrahim Ali , Noorbatcha N., Sathyamurthy |
| author_sort |
Ibrahim Ali , Noorbatcha |
| title |
Effect of the initial orientation on the reaction attributes for Li + FH → Lif + H on an AB initio surface |
| title_short |
Effect of the initial orientation on the reaction attributes for Li + FH → Lif + H on an AB initio surface |
| title_full |
Effect of the initial orientation on the reaction attributes for Li + FH → Lif + H on an AB initio surface |
| title_fullStr |
Effect of the initial orientation on the reaction attributes for Li + FH → Lif + H on an AB initio surface |
| title_full_unstemmed |
Effect of the initial orientation on the reaction attributes for Li + FH → Lif + H on an AB initio surface |
| title_sort |
effect of the initial orientation on the reaction attributes for li + fh → lif + h on an ab initio surface |
| publisher |
ELSEVIER Science B.V. |
| publishDate |
1982 |
| url |
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 |
| first_indexed |
2023-09-18T20:51:22Z |
| last_indexed |
2023-09-18T20:51:22Z |
| _version_ |
1777410017080639488 |