Electron pair correlation energies for ZN2+

✍ Scribed by K. Jankowski; P. Malinowski; M. Polasik

• Publisher: John Wiley and Sons
• Year: 1979
• Tongue: English
• Weight: 300 KB
• Volume: 16
• Category: Article
• ISSN: 0020-7608
• DOI: 10.1002/qua.560160110

✦ Synopsis

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.