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Ab initio electron propagator calculations on electron detachment energies of nickel phthalocyanine tetrasulfonate tetraanions
Author(s) -
Dolgounitcheva Olga,
Zakrzewski V. G.,
Ortiz J. V.
Publication year - 2012
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.23216
Subject(s) - propagator , chemistry , ab initio , nickel , quasiparticle , ab initio quantum chemistry methods , electron , phthalocyanine , electronic correlation , valence (chemistry) , atomic physics , computational chemistry , molecule , molecular physics , physics , condensed matter physics , quantum mechanics , superconductivity , organic chemistry
Abstract Vertical electron detachment energies of nickel phthalocyanine tetrasulfonate tetraanion (NiPcTSTA) isomers were obtained with ab initio electron propagator methods. Quasiparticle, outer valence Green's function (OVGF), and partial third‐order approximations were applied to the most stable C 4 h , all‐δ isomer of NiPcTSTA. Basis set influence on the detachment energies was studied on the most symmetric, D 2 h , all‐δ structure. Nondiagonal, renormalized methods were applied, as well. The OVGF method provided negative binding energy for the highest occupied level in excellent agreement with the experimental findings. Strong correlation effects are revealed for all low‐lying π cationic states. These results were compared with those obtained with the same methods for the parent Ni phthalocyanine molecule. © 2011 Wiley Periodicals, Inc. Int J Quantum Chem, 2012