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Quantum scattering on S(N)2 reactions: Influence of azimuthal rotations

Abstract:

Time independent quantum scattering calculations have been carried out on the SN2 Walden inversion reaction Cl-+CH3Cl(v,k)→ClCH3(v ′,k′)+Cl-. The two C-Cl stretching degrees of freedom (quantum numbers v and v′) and the azimuthal angle describing the rotation of the CH3 group (quantum numbers k and k′) are treated explicitly. An infinite order sudden approximation has been introduced using Radau coordinates for the stretching modes. The potential energy surface of Vande Linde and Hase is used...

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Publication status:
Published

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Publisher copy:
10.1063/1.477482

Authors


Schmatz, S More by this author
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Institution:
University of Oxford
Department:
Oxford, MPLS, Chemistry, Physical and Theoretical Chem
Journal:
JOURNAL OF CHEMICAL PHYSICS
Volume:
109
Issue:
19
Pages:
8200-8217
Publication date:
1998-11-15
DOI:
ISSN:
0021-9606
URN:
uuid:1d1df29c-51c8-4db4-ba84-bcf14d7f439c
Source identifiers:
52793
Local pid:
pubs:52793
Language:
English

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