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On the use of koopmans' theorem to estimate negative electron affinities

✍ Scribed by N. Heinrich; W. Koch; G. Frenking

Publisher
Elsevier Science
Year
1986
Tongue
English
Weight
430 KB
Volume
124
Category
Article
ISSN
0009-2614

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✦ Synopsis

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 occupied molecular orbitals (c "oMo) of the respective anion. With the 3-21G and 6-31G* basis sets, the eLUMo values are found to give qualitatively correct correlations in most, but not all, cases for molecules with similar structures. The eHoMo data of the anions show a much poorer agreement with experimentally established trends. The inclusion of diffuse functions in the 6-31+G* basis set leads to a complete breakdown in the correlation of experimental and theoretical data.

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