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 is very good. It is found that Gouterman's four-orbital model is not applicable to phthalocyanine.
|Original language||English (US)|
|Number of pages||6|
|Journal||Chemical Physics Letters|
|State||Published - Dec 8 1989|
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry