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All-valence-electron and transition density matrix calculations of the electronic spectra of [2.2]paracyclophanequinones

✍ Scribed by Antoni K. Wisor; Leszek Czuchajowski

Publisher
Springer
Year
1988
Tongue
English
Weight
931 KB
Volume
74
Category
Article
ISSN
1432-2234

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All-valence-electron SCF MO CI calculations of the spectra of dianion and free base porphin were performed. Comparisons are made with other SCF MO CI calculations and with experiment. The results obtained are seen to be in reasonable agreement with experiment. Characteristics of the calculated ba