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Electronic structure of porphyrins. All valence electron self-consistent field molecular orbital calculations of free base, magnesium, and aquomagnesium porphines

โœ Scribed by Maggiora, Gerald M.


Book ID
121459779
Publisher
American Chemical Society
Year
1973
Tongue
English
Weight
587 KB
Volume
95
Category
Article
ISSN
0002-7863

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Electronic structure of porphyrins. All-
โœ Gerald M. Maggiora; Ludwik J. Weimann ๐Ÿ“‚ Article ๐Ÿ“… 1973 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 351 KB

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