Title
A realistic model for curve crossing in diatomic-molecules
Author
Faculty/Department
Faculty of Sciences. Mathematics and Computer Science
Publication type
article
Publication
New York, N.Y. ,
Subject
Mathematics
Physics
Chemistry
Source (journal)
International journal of quantum chemistry. - New York, N.Y.
Volume/pages
39(1991) :4 , p. 523-539
ISSN
0020-7608
ISI
A1991FC23300001
Carrier
E
Target language
English (eng)
Full text (Publishers DOI)
Affiliation
University of Antwerp
Abstract
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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