Title
Applications of the generator-coordinate approximation to diatomic systems : 3 : curve-crossing problems Applications of the generator-coordinate approximation to diatomic systems : 3 : curve-crossing problems
Author
Faculty/Department
Faculty of Sciences. Mathematics and Computer Science
Publication type
article
Publication
New York, N.Y. ,
Subject
Physics
Source (journal)
The journal of chemical physics. - New York, N.Y.
Volume/pages
93(1990) :12 , p. 8945-8953
ISSN
0021-9606
ISI
A1990EP16000061
Carrier
E
Target language
English (eng)
Full text (Publishers DOI)
Affiliation
University of Antwerp
Abstract
The generator coordinate approximation, previously applied to vibration-rotation levels near potential-energy minima, is now worked out for curve-crossing situations. We define the weak and strong adiabatic coupling limits. For weak adiabatic coupling both the adiabatic and generator coordinate approximations become exact. In the strong adiabatic coupling limit the adiabatic approximation breaks down, whereas the generator coordinate approximation again reproduces the exact solutions. These theoretical results are confirmed by calculations for a Hamiltonian modeled to the EF,GK 1-SIGMA(g)+ curve crossing in the electronic spectrum of the hydrogen molecule.
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