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:
We report on the progress in a study to determine the structure of radiation-induced Mn defect complexes in CaF2. The purpose of this study is to correlate the calculated transition energies with those measured experimentally and to determine what effect the inclusion of the external lattice field has on these transitions. Unrestricted open shell Hartree-Fock Self-Consistent Field (UHF) calculations were performed on the unperturbed F-center [Ca4F6Vac]1+ S = 1/2, the unperturbed Mn2+ center [MnF8]6- S = 5/2, S = 3/2 and the Mn2+ perturbed F-center [Mn2Ca2F6Vac]1+ S = 11/2, S = 9/2 defect clusters. A method by which the effects of the external lattice field may be incorporated in the SCF procedure is developed and used in these calculations. Several transition energies are calculated and Mulliken population results for these clusters are presented and discussed. © 1992 John Wiley & Sons, Inc.
Additional Material:
4 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560440860
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