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Ab initio molecular orbital calculation of fe‐porphine with a double zeta basis set
Author(s) -
Kashiwagi Hiroshi,
Obara Shigeru
Publication year - 1981
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.560200408
Subject(s) - basis set , chemistry , ab initio , linear combination of atomic orbitals , atomic orbital , molecular orbital , atomic physics , molecular physics , atom (system on chip) , computational chemistry , ionization energy , effective nuclear charge , ionization , density functional theory , ion , molecule , physics , electron , quantum mechanics , organic chemistry , computer science , embedded system
An ab initio LCAO SCF MO calculation was performed on planar Fe‐porphine with a double zeta basis set consisting of 300 CGTO 's. SCF wave functions of several states of Fe‐porphine and its cation were obtained. The net charge of Fe is in the range of 1.39 to 1.53. The highest occupied orbital is ascertained to be a pure porphine π‐ MO , 1 a 1 u . The calculated ionization potentials of the two highest occupied orbitals, 1 a 1 u and 5 a 2 u are 5.98 and 6.43 eV, respectively. They are in good agreement with experiments. The role of the porphine macrocycle on the oxidation of Fe is discussed in terms of gross atomic populations and with contour maps of the density difference.