Stereochemical and electronic structure of the free base, cation, and dication of porphin
โ Scribed by V. Ya. Zayats; V. V. Lobanov; V. M. Pinchuk
- Book ID
- 112367416
- Publisher
- Springer
- Year
- 1988
- Tongue
- English
- Weight
- 303 KB
- Volume
- 24
- Category
- Article
- ISSN
- 0040-5760
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๐ SIMILAR VOLUMES
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
## Abstract SAC (symmetry adapted cluster)/SACโCI and CASPT2 (multiconfigurational secondโorder perturbation theory) electron excitation spectra of freeโbase porphin and magnesiumโporphin were determined using basis set functions augmented by both the polarization and diffuse functionsโ6โ31+G(d). S