TY - JOUR
T1 - Electronic structure of metal-free porphine
T2 - A valence effective hamiltonian theoretical investigation
AU - Ortí, E.
AU - Brédas, J. L.
N1 - Funding Information:
We thank the University of Mons Computer Center for use of the CC1 facility. EO is grateful to the University of Mons for hospitality and financial sup- port and is indebted to the Consellerfa de Education y Ciencia de la Generalitat Valenciana for a grant. This work has been partly supported by the project No. 683.2/89 from the University of Valencia and the CICYT project PS88-0112.
PY - 1989/12/8
Y1 - 1989/12/8
N2 - 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.
AB - 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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U2 - 10.1016/0009-2614(89)85023-7
DO - 10.1016/0009-2614(89)85023-7
M3 - Article
AN - SCOPUS:0011566972
VL - 164
SP - 247
EP - 252
JO - Chemical Physics Letters
JF - Chemical Physics Letters
SN - 0009-2614
IS - 2-3
ER -