SAC-CI study of the excited states of porphyrins
Conference
·
OSTI ID:447551
- Kyoto Univ. (Japan)
The SAC-CI method, which is an accurate and efficient method proposed in 1978 for calculating various electronic states like ground, excited, ionized and electron attached states of molecules, has been applied to systematic calculations of the excited states of porphyxins in a wide energy region. They involve free-base porphia (FBP), chlorin, bacteriochlorin, Mg porphin, oxyheme, carboxyheme, tetrazaporphin, phthalocyanine, etc. The calculated SAC-CI spectra reproduced well the observed spectra even for these relatively large molecules. The assignments of the excited states and the origins of the intensities etc. were given and compared among these various porphyrins.
- OSTI ID:
- 447551
- Report Number(s):
- CONF-960343--
- Country of Publication:
- United States
- Language:
- English
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