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Article
Comparison between correlation crystal field calculations using extended basis sets and two-electron operators
Journal of Alloys and Compounds (2001)
  • M. J. Lee, university of canterbury
  • M. F. Reid, university of canterbury
  • M. D. Faucher
  • Gary W Burdick, Andrews University
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.

Disciplines
Publication Date
2001
Citation Information
M. J. Lee, M. F. Reid, M. D. Faucher and Gary W Burdick. "Comparison between correlation crystal field calculations using extended basis sets and two-electron operators" Journal of Alloys and Compounds Vol. 323-324 (2001)
Available at: http://works.bepress.com/gary_burdick/12/