Applications of the random phase approximation with the INDO/S Hamiltonian: UVVIS spectra of free base porphin
✍ Scribed by John David Baker; Michael C. Zerner
- Publisher
- Elsevier Science
- Year
- 1990
- Tongue
- English
- Weight
- 420 KB
- Volume
- 175
- Category
- Article
- ISSN
- 0009-2614
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✦ Synopsis
The nature of the Soret bands and higher excitations in the UV spectroscopy of porphines has been a source of interest for many years. Theoretical studies at a singles only level of configuration interaction (CIS) succeed for visible excitation energies but fail to unambiguously predict the disposition of the Soret and higher excitations. The random phase approximation (RPA) through the inclusion of doubles and maintaining a formal equivalence between length and velocity oscillator strengths, predicts both visible and Soret bands that conform to experiment. A comparison is made between CIS and RPA for the INDO/S level of approximation.