Coupled Hartree-Foxk calculation of static quadrupole polarizabilities and shielding factors of3popen-shell ions
- 1 January 1978
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review A
- Vol. 17 (1) , 30-33
- https://doi.org/10.1103/physreva.17.30
Abstract
We present in this paper a calculation of the static quadrupole polarizabilities and shielding factors of the atoms and a few ions of open-shell systems. A fully coupled Hartree-Fock theory in the Roothaan formalism has been adopted. A variational approach is employed to obtain the first-order perturbed wave functions. Calculations have been performed for ground and some valence excited states of the systems. It is interesting to note that for all the systems under study the shielding factor is negative.
Keywords
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