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Strong correlation effects in the electron binding energies of phthalocyanine
Author(s) -
Zakrzewski Viatcheslav G.,
Dolgounitcheva Olga,
Ortiz J. V.
Publication year - 2009
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.22360
Subject(s) - electronic correlation , chemistry , basis set , coulomb , electron , propagator , ionization , ionization energy , electron affinity (data page) , atomic physics , computational chemistry , physics , quantum mechanics , molecule , density functional theory , ion , organic chemistry
Vertical ionization energies of free‐base phthalocyanine are determined with the partial third‐order and the third‐order algebraic diagrammatic construction approximations of electron propagator theory. A triple‐ζ plus polarization basis set is used in calculations performed with semidirect algorithms. Strong correlation effects occur for all final states with π holes. Whereas the Koopmans description of the lowest cationic state retains some qualitative validity, this approximation collapses in the remaining π final states. The results are in good agreement with photoelectron spectra. Two vertical electron affinities correspond to bound 2 B 1 g and 2 B 2 g anionic states of phthalocyanine. © 2009 Wiley Periodicals, Inc. Int J Quantum Chem, 2009
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