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

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

Access to Document

10.1016/0009-2614(89)85023-7

Cite this

@article{bd986346135d4f3c980b30b954438abb,

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.\}",

note = "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.",

year = "1989",

month = dec,

day = "8",

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

language = "English (US)",

volume = "164",

pages = "247--252",

journal = "Chemical Physics Letters",

issn = "0009-2614",

publisher = "Elsevier B.V.",

number = "2-3",

}

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.

UR - https://www.scopus.com/pages/publications/0011566972

UR - https://www.scopus.com/pages/publications/0011566972#tab=citedBy

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

ASJC Scopus subject areas

Access to Document

Other files and links

Fingerprint

Cite this