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Ab initio study of the outer valence ionization potentials and electron affinities of nonconjugated π-electron cyclic systems

✍ Scribed by V. Galasso


Publisher
Elsevier Science
Year
1989
Tongue
English
Weight
454 KB
Volume
138
Category
Article
ISSN
0301-0104

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📜 SIMILAR VOLUMES


Ab initio study of the outer valence ion
✍ V. Galasso 📂 Article 📅 1990 🏛 Elsevier Science 🌐 English ⚖ 276 KB

Ab initio many-body calculations according to Cederbaum's outer-valence Green-function formalism have been carried out on the ionization potentials of bicyclo[4.l.O]hepta-1,3,5-triene, bicycIo[ 4.2.0]octa-1,3,5-triene, tricyclo[ 5.1.0.03,5]octa-1,3(5),6triene, tricyclo[ 6.2.0.03,6]deca-1,3(6),7-trie

Carbazole and trinitrofluorenone: an ab
✍ P.S. Bagus; I.P. Batra; E. Clementi 📂 Article 📅 1973 🏛 Elsevier Science 🌐 English ⚖ 521 KB

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 system