On the distance dependence of crystal-field parameters for Pr<sup>3+</sup>: LnCl<sub>3</sub>
Y R Shen; W B Holzapfel; Y R Shen; Fachbereich Phys., Paderborn Univ., Germany; W B Holzapfel; Fachbereich Phys., Paderborn Univ., Germany
Журнал:
Journal of Physics: Condensed Matter
Дата:
1994-03-21
Аннотация:
The distance dependences of the intrinsic parameters B<sub>k</sub> have been evaluated using the ab initio molecular-orbital MO theory for the Pr<sup>3+</sup>-Cl<sup>-</sup> ion pair at different internuclear distances. The theoretical values for the corresponding power-law exponents are t<sub>4</sub>=6.0 and t<sub>6</sub>=6.9. The present result shows much better agreement for the theoretical variations of B<sub>4</sub>(R) and B<sub>6</sub>(R) with the experimental data than a previous theoretical calculation. The comparison of the present ion-pair system with the earlier theoretical and recent experimental results for the Pr<sup>3+</sup>-F/sup /on-pair system shows similar distance dependences of the intrinsic parameters.
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