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Quantum reactive scattering with a transmission-free absorbing potential.

Abstract:
A recently derived transmission-free absorbing potential is applied to the study of atom-diatom chemical reactions. This absorbing potential only depends on a single parameter--the width of the absorbing region--and its reflection properties are guaranteed to improve as this parameter is increased. Converged results can therefore be obtained very easily, as we illustrate with time-dependent wave packet calculations on the H + H2,F + H2, and H + O2 reactions.
Publication status:
Published

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Publisher copy:
10.1063/1.1637584

Authors


Gonzalez-Lezana, T More by this author
Rackham, EJ More by this author
More by this author
Institution:
University of Oxford
Department:
Oxford, MPLS, Chemistry, Physical and Theoretical Chem
Journal:
The Journal of chemical physics
Volume:
120
Issue:
5
Pages:
2247-2254
Publication date:
2004-02-05
DOI:
EISSN:
1089-7690
ISSN:
0021-9606
URN:
uuid:1cb741f1-2ea3-4de7-8fb9-923149dd541f
Source identifiers:
32791
Local pid:
pubs:32791
Language:
English

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