Electronic effects in the d-d spectrum o
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Empar Lorda; Francesc Illas; Paul S. Bagus
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Article
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1996
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Elsevier Science
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English
β 499 KB
The different contributions to the 10Dq electronic transition have been analyzed by using different kinds of ab initio cluster model wavefunctions. In particular, the orbital sets used provided a guide to the physical mechanisms involved. The analysis of the results shows that orbital relaxation eff