Rcccrvcd 9 rcbruary 1982 Cncrgy-rcsolvcd rnd rlmc-rcsolvcd I;lscr spcc~roscopy of free-base porphm scedcd m pulsed supcrsomc uvpans~ons of He promdc lnformatlon on the clcctronic-v]brauonJ level structure and on mterstatc clcctronic rclJu.nlon of IID Q, and Q,, stpLes.
Theoretical determination of the electronic spectrum of free base porphin
✍ Scribed by Manuela Merchán; Enrique Ortí; Björn O. Roos
- Publisher
- Elsevier Science
- Year
- 1994
- Tongue
- English
- Weight
- 919 KB
- Volume
- 226
- Category
- Article
- ISSN
- 0009-2614
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We present a description of the valence electronic structure of the metal-free porphine macrocycle. The valence effective Hamiltonian (VEH) theoretical results are used to interpret in detail the gas-phase and solid-state UPS spectra of porphine. The overall agreement between theory and experiment i
## Abstract SAC (symmetry adapted cluster)/SAC‐CI and CASPT2 (multiconfigurational second‐order perturbation theory) electron excitation spectra of free‐base porphin and magnesium‐porphin were determined using basis set functions augmented by both the polarization and diffuse functions—6‐31+G(d). S
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