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On the empirical validity of koopmans’ theorem

✍ Scribed by F. W. Birss; W. G. Laidlaw


Publisher
Springer
Year
1964
Tongue
English
Weight
376 KB
Volume
2
Category
Article
ISSN
1432-2234

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📜 SIMILAR VOLUMES


On the breakdown of the Koopmans' theore
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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 presente

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For 26 molecules the experimentally determined negative electron affinities resulting from electron transmission spectroscopy are compared to the theoretically determined eigenvalues of the lowest unoccupied molecular orbitals ( eLUMo) of the neutral compounds, and to the eigenvalues of the highest