Calculation of the Ionization Potentials and Electron Affinities of Bacteriochlorophyll and Bacteriopheophytin via ab Initio Quantum Chemistry
โ Scribed by Crystal, Joseph; Friesner, Richard A.
- Book ID
- 121212350
- Publisher
- American Chemical Society
- Year
- 2000
- Tongue
- English
- Weight
- 40 KB
- Volume
- 104
- Category
- Article
- ISSN
- 1089-5639
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๐ SIMILAR VOLUMES
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
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