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Title
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A realistic model for curve crossing in diatomic-molecules
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Author
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Abstract
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| We present a model system for the study of curve-crossing situations in diatomic molecules. All model parameters are determined by the potential energy topology. No coupling functions are fitted. The standard approximation schemes (Born-Oppenheimer approximation, adiabatic approximation, and the generator coordinate approximation) are then applied. The result of these numerical experiments suggest that the generator coordinate approximation is able to remove 80%-90% of the nonadiabatic effect on all levels throughout the crossing region. |
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Language
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English
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Source (journal)
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International journal of quantum chemistry. - New York, N.Y., 1967, currens
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Publication
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New York, N.Y.
:
Wiley
,
1991
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ISSN
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0020-7608
[print]
1097-461X
[online]
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DOI
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10.1002/QUA.560390402
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Volume/pages
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39
:4
(1991)
, p. 523-539
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ISI
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A1991FC23300001
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Full text (Publisher's DOI)
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