Title
On the generator coordinate approximation for two-state problems On the generator coordinate approximation for two-state problems
Author
Faculty/Department
Faculty of Sciences. Mathematics and Computer Science
Publication type
article
Publication
Amsterdam ,
Subject
Physics
Chemistry
Source (journal)
Chemical physics letters. - Amsterdam
Volume/pages
236(1995) :4/5 , p. 457-461
ISSN
0009-2614
ISI
A1995QU88800015
Carrier
E
Target language
English (eng)
Full text (Publishers DOI)
Affiliation
University of Antwerp
Abstract
The generator coordinate approximation (GCA) is a non-adiabatic theory based on the convolution of electronic and nuclear wavefunctions. In a two-state problem there are two versions of the GCA according to which of the two electronic states is chosen. In this study we compare the quality of both approximations using a highly non-adiabatic avoided crossing in the spectrum of nitrogen. It is found that the upper state can generate quite good results for the low-energy spectrum. In the limiting case of exact crossing, both GCA versions become equal and exact.
E-info
https://repository.uantwerpen.be/docman/iruaauth/17cd7c/5f94237.pdf
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