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On the generator coordinate approximation for two-state problems

✍ Scribed by J. Broeckhove; W. Keutgens; L. Lathouwers; P. Van Leuven

Publisher
Elsevier Science
Year
1995
Tongue
English
Weight
416 KB
Volume
236
Category
Article
ISSN
0009-2614

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✦ Synopsis

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.

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