Electronic structure of porphyrins. All-valence-electron SCF MO CI calculations of the spectra of dianion and free base porphin期刊界 All Journals 搜尽天下杂志传播学术成果专业期刊搜索期刊信息化学术搜索

Electronic structure of porphyrins. All-valence-electron SCF MO CI calculations of the spectra of dianion and free base porphin

Authors:	Gerald M. Maggiora Ludwik J. Weimann

Affiliation:	Department of Biochemistry, University of Kansas, Lawrence, Kansas 66044, USA;Department of Chemistry, University of Missouri, Kansas City, Missouri 64110, USA

Abstract:	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 band between the usual L and M bands are also discussed.

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