✦ LIBER ✦

Carbazole and trinitrofluorenone: an ab initio investigation of ionization potentials, electron affinities and excited states

✍ Scribed by P.S. Bagus; I.P. Batra; E. Clementi

Publisher: Elsevier Science
Year: 1973
Tongue: English
Weight: 521 KB
Volume: 23
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(73)85083-3

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✦ Synopsis

Minimal basis set SCF calculations are reported for the ground states and positive and negative ions of carbazole and trinitrofluorenone.

For crrbazole, wavefunctions for several loudying excited states have also been obtained. Methods for surmounting convergence difficulties for these large systems are discussed. Relaxation effects in the calculation of excitation energies are considered and found to be sigtiunt. Calculated energies are compared to experimental results.

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