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

✍ Scribed by Gerald M. Maggiora; Ludwik J. Weimann

Publisher: Elsevier Science
Year: 1973
Tongue: English
Weight: 351 KB
Volume: 22
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(73)80097-1

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✦ Synopsis

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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✍ A. Kaito; T. Nozawa; T. Yamamoto; M. Hatano; Y. Orii 📂 Article 📅 1977 🏛 Elsevier Science 🌐 English ⚖ 606 KB

The transition energies, the oscillator strengths, and the ,4/L) values of porphin, protoporphyrin, and porphyrin a were calculated within the framework of the Wiser-I'arr-Popfc approximation. The calculated values are in reasonable agreement wzth the experimental data obtained from the ab$orption a