Premium
Electron pair correlation energies for ZN 2+
Author(s) -
Jankowski K.,
Malinowski P.,
Polasik M.
Publication year - 1979
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.560160110
Subject(s) - electronic correlation , electron , atomic physics , hamiltonian (control theory) , physics , electron shell , singlet state , open shell , electron pair , ion , perturbation theory (quantum mechanics) , chemistry , quantum mechanics , excited state , ionization , mathematical optimization , mathematics
Abstract Pair energies contributing to the correlation energies of the outer‐shell electrons ( n = 3) as well as for the 1 s 2 and 2 s 2 pairs are computed for the Zn 2+ closed‐shell ion by means of the variational‐perturbation method starting with the sum of one‐electron Hartree–Fock operators as the zeroth‐order Hamiltonian. The results allow an understanding of the electron correlation for pairs of electrons of the p and d type. For 3 p 3 d pairs it has been found that the correlation energy for the singlet pair of 1 D symmetry is lower than for the triplet pair 3 D . The 3 l ‐3 l ′ correlation energies are compared with the MBPT results of Kelly and Ron for Fe. The total correlation energy of the outer shell is −1.032 a. u.