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Quantum dynamics of the Walden inversion reaction Cl-+CH3Cl->ClCH3+Cl-

Abstract:

Quantum scattering calculations on the 5N2 reaction Cl-+CH3Cl→ClCH3+Cl- are reported. The rotating bond approximation (RBA) has been adapted so that three degrees of freedom including the C-Cl stretching vibration and the CH3 umbrella mode are treated explicitly. The calculations have been done with minor modifications of a potential due to Vande Linde and Hase. It is found that initial excitation of the C-Cl vibration has a large effect on the reaction probabilities, while excitation of the ...

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Publication status:
Published

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Publisher copy:
10.1063/1.473397

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Institution:
University of Oxford
Department:
Oxford, MPLS, Chemistry, Physical and Theoretical Chem
Journal:
JOURNAL OF CHEMICAL PHYSICS
Volume:
106
Issue:
2
Pages:
575-583
Publication date:
1997-01-08
DOI:
EISSN:
1089-7690
ISSN:
0021-9606
URN:
uuid:ad9ed526-30bb-4d5c-9cd1-b2c6449bd8e8
Source identifiers:
52961
Local pid:
pubs:52961

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