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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

Authors


Hernandez, MI More by this author
Campos-Martinez, J More by this author
Villarreal, P More by this author
Schmatz, S More by this author
More by this author
Institution:
University of Oxford
Department:
Oxford, MPLS, Chemistry, Physical and Theoretical Chem
Journal:
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Volume:
1
Issue:
6
Pages:
1197-1203
Publication date:
1999-03-15
DOI:
EISSN:
1463-9084
ISSN:
1463-9076
URN:
uuid:1a1d54de-4721-44e4-b868-2f0ba89f1743
Source identifiers:
52789
Local pid:
pubs:52789
Language:
English

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