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On the breakdown of the Koopmans' theorem for nitrogen

✍ Scribed by L.S. Cedérbaum; G. Hohlneicher; W. von Niessen

Publisher
Elsevier Science
Year
1973
Tongue
English
Weight
494 KB
Volume
18
Category
Article
ISSN
0009-2614

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✦ Synopsis

The nitrogen molecule is one of the simplest and best known examples wilere Koopmans'theorem not only fails in predicting accurate values for tbs. vertical ionization potentials but even yields tl,,! wrong sequence of the two lowest ionizations. In this paper a perturbation treatment we had presented recently is applied to this problem. It turns out that it is necessary to use a very elaborate form of perturbation theory in the case of Nz.

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