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Quantum-mechanical study of the resonances of the S(N)2 reaction Cl-+CH3Cl -> ClCH3+Cl-

Abstract:

The nucleophilic substitution reaction Cl- + CH3Cl → ClCH3 + Cl- has been studied quantum mechanically by means of stabilisation and scattering calculations. A reduced dimensionality Hamiltonian model has been employed in which the bonds that are broken and formed during reaction, ClC and CCl, are explicitly treated. The reaction is driven by many narrow scattering resonances, which are analysed by means of the stabilisation method. It is found that part of the quasibound states are assignabl...

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Publication status:
Published

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Publisher copy:
10.1039/a808511k

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Institution:
University of Oxford
Division:
MPLS
Department:
Chemistry
Sub department:
Physical & Theoretical Chem
Role:
Author
Journal:
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Volume:
1
Issue:
6
Pages:
1197-1203
Publication date:
1999-03-15
DOI:
EISSN:
1463-9084
ISSN:
1463-9076
Source identifiers:
52789
Language:
English
Pubs id:
pubs:52789
UUID:
uuid:1a1d54de-4721-44e4-b868-2f0ba89f1743
Local pid:
pubs:52789
Deposit date:
2013-11-17

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