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:
Fluorescence studies of Cu+ and Ag+ impurity centers embedded in NaCl are reported. The multiple scattering Xα method is used to describe the electronic structure of these ions in NaCl matrix. It is shown that taking into account the external lattice potential is necessary to obtain good results which can be compared to experiment. This has been done through the computation of an embedded NaCl65- cluster potential. Moreover, in NaCl:Ag+, it is also necessary to include relativistic corrections in order to obtain a reliable energy diagram. This is easily done by use of the Wood Hamiltonian, which allows the self-consistent inclusion of Darwin and mass-velocity terms in MS Xα codes. A good quantitative agreement with experiment is finally obtained for the optical excitations and the emission mechanism of the luminescent centers. The metal-chlorine distance is predicted slightly larger than the NaCl bulk value and the harmonic force constant of the a1g vibrational breathing deformation of the cluster is calculated and found in good agreement within experiment. For the first time the Stoke shift of such systems is evaluated.
Additional Material:
2 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560230326
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