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Electric-field gradient calculations for atoms with axial symmetry

✍ Scribed by Tse-Ming Ho; Tse-Chiang Chang

Publisher: John Wiley and Sons
Year: 1996
Tongue: English
Weight: 359 KB
Volume: 57
Category: Article
ISSN: 0020-7608
DOI: 10.1002/(sici)1097-461x(1996)57:2<229::aid-qua9>3.0.co;2-#

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✦ Synopsis

Restricted open-shell Hartree-Fock and unrestricted Hartree-Fock calculations of the electric-field gradient in atoms B, N, 0, Al, S, and C1 were performed by relieving the spherical symmetric constraint. The Sternheimer's core polarization effect is then automatically taken into account. The orbitals produced by the axial symmetric selfconsistent field are found to have axial symmetry of s-d and p-f mixing types. However, the nonequivalence of the three p orbitals also gives rise to ambiguity.

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