ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
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.
Additional Material:
1 Tab.
Type of Medium:
Electronic Resource
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