Ab initio electron propagator calculations on electron detachment energies of nickel phthalocyanine tetrasulfonate tetraanions

Abstract

AbstractVertical 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 C4h, all‐δ isomer of NiPcTSTA. Basis set influence on the detachment energies was studied on the most symmetric, D2h, 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