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

E. Ortí; J. L. Brédas

doi:10.1016/0009-2614(89)85023-7

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

E. Ortí^*, J. L. Brédas

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

27 Scopus citations

Abstract

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)
Pages (from-to)	247-252
Number of pages	6
Journal	Chemical Physics Letters
Volume	164
Issue number	2-3
DOIs	https://doi.org/10.1016/0009-2614(89)85023-7
State	Published - Dec 8 1989
Externally published	Yes

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1016/0009-2614(89)85023-7

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title = "Electronic structure of metal-free porphine: A valence effective hamiltonian theoretical investigation",

abstract = "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.",

author = "E. Ort{\'i} and Br{\'e}das, {J. L.}",

year = "1989",

month = dec,

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doi = "10.1016/0009-2614(89)85023-7",

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T1 - Electronic structure of metal-free porphine

T2 - A valence effective hamiltonian theoretical investigation

AU - Ortí, E.

AU - Brédas, J. L.

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.

UR - http://www.scopus.com/inward/record.url?scp=0011566972&partnerID=8YFLogxK

U2 - 10.1016/0009-2614(89)85023-7

DO - 10.1016/0009-2614(89)85023-7

M3 - Article

AN - SCOPUS:0011566972

SN - 0009-2614

VL - 164

SP - 247

EP - 252

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 2-3

ER -

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

Abstract

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