Publication
Title
On the generator coordinate approximation for two-state problems
Author
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.
Language
English
Source (journal)
Chemical physics letters. - Amsterdam
Publication
Amsterdam : 1995
ISSN
0009-2614
Volume/pages
236:4/5(1995), p. 457-461
ISI
A1995QU88800015
Full text (Publisher's DOI)
Full text (publisher's version - intranet only)
UAntwerpen
Faculty/Department
Research group
Publication type
Subject
Affiliation
Publications with a UAntwerp address
External links
Web of Science
Record
Identification
Creation 08.10.2008
Last edited 15.10.2017
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