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Electric‐field gradient calculations for atoms with axial symmetry
Author(s) -
Ho TseMing,
Chang TseChiang
Publication year - 1996
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/(sici)1097-461x(1996)57:2<229::aid-qua9>3.0.co;2-#
Subject(s) - electric field gradient , symmetry (geometry) , electric field , field (mathematics) , physics , atomic physics , molecular physics , quantum electrodynamics , quantum mechanics , geometry , mathematics , pure mathematics
Restricted open‐shell Hartree‐Fock and unrestricted Hartree‐Fock calculations of the electric‐field gradient in atoms B, N, O, Al, S, and Cl 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 self‐consistent 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. © 1996 John Wiley & Sons, Inc.