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Title
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On the generator coordinate approximation for two-state problems
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Author
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Abstract
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| 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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Language
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English
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Source (journal)
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Chemical physics letters. - Amsterdam, 1967, currens
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Publication
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Amsterdam
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1995
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ISSN
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0009-2614
[print]
1873-4448
[online]
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DOI
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10.1016/0009-2614(95)00252-Y
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Volume/pages
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236
:4/5
(1995)
, p. 457-461
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ISI
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A1995QU88800015
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Full text (Publisher's DOI)
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Full text (publisher's version - intranet only)
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