Comparison Between Correlation Crystal Field Calculations Using Extended Basis Sets and Two-electron Operators

Authors

M. J. Lee, University of Canterbury
M. F. Reid, University of Canterbury
M. D. Faucher, École Centrale Paris
Gary W. Burdick, Andrews UniversityFollow

Document Type

Conference Proceeding

Publication Date

7-12-2001

Keywords

Correlation, Crystal field, Theoretical methods

Abstract

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 Title

Journal of Alloys and Compounds

Volume

323-324

First Page

636

Last Page

639

DOI

10.1016/S0925-8388(01)01183-5

Recommended Citation

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.
https://digitalcommons.andrews.edu/pubs/2079