Comparison Between Correlation Crystal Field Calculations Using Extended Basis Sets and Two-electron Operators
Correlation, Crystal field, Theoretical methods
There are two established methods for extending the crystal-field model for 4fN configurations. One is to add two-electron correlation crystal-field operators, the other is to extend the basis set to include more configurations. We consider the case of Pr3+ ions in LiYF4 and show, by projecting the configuration-interaction Hamiltonian into the 4f2 configuration, that in this case the two approaches give very similar results. © 2001 Elsevier Science B.V.
Journal of Alloys and Compounds
Lee, M. J.; Reid, M. F.; Faucher, M. D.; and Burdick, Gary W., "Comparison Between Correlation Crystal Field Calculations Using Extended Basis Sets and Two-electron Operators" (2001). Faculty Publications. 2079.