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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

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✦ 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.


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