Electronic structure of metal-free porphine: A valence effective hamiltonian theoretical investigation

✍ Scribed by E. Ortí; J.L. Brédas

• Publisher: Elsevier Science
• Year: 1989
• Tongue: English
• Weight: 518 KB
• Volume: 164
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(89)85023-7

✦ Synopsis

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.