Correlation crystal field analyses with orthogonal operators
作者： Michael F. Reid
DOI: 10.1063/1.453075
关键词: Ab initio 、 Mineralogy 、 Correlation 、 Charged particle 、 Quantum mechanics 、 Rank (linear algebra) 、 Field (physics) 、 Parametrization 、 Materials science 、 Basis (linear algebra) 、 Crystal
摘要: The construction of orthogonal operators to represent correlation crystal field (CCF) effects in the f N configuration lanthanide and actinide ions is discussed. approach B. R. Judd [J. Chem. Phys. 66, 3163 (1977)] extended make all orthogonal. spin‐correlated (SCCF) parametrization that has been successful removing several long‐standing anomalies from fits involves only two two‐electron orthogonalized operators. We calculate values CCF parameters recent ab initio results. On basis these calculations sixth rank SCCF are predicted be very important. Fits using various combinations reported for Ho3+ Gd3+in LaCl3. For systems we obtain consistent results associated with SCCF.
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sci-hub.se 参考文章(37)
Brian R. Judd, S. Hufner, Optical Spectra of Transparent Rare Earth Compounds ,(1978)
J. C. Morrison, P. R. Fields, W. T. Carnall, Configuration Interaction and the Spectra of LaCl 3 :Pr 3+ Physical Review B. ,vol. 2, pp. 3526- 3532 ,(1970) , 10.1103/PHYSREVB.2.3526
Michael F. Reid, F. S. Richardson, Free‐ion, crystal‐field, and spin‐correlated crystal‐field parameters for lanthanide ions in Cs2NaLnCl6 and Cs2NaYCl6:Ln3+ systems Journal of Chemical Physics. ,vol. 83, pp. 3831- 3836 ,(1985) , 10.1063/1.449093
B. R. Judd, Correlation Crystal Fields for Lanthanide Ions Physical Review Letters. ,vol. 39, pp. 242- 244 ,(1977) , 10.1103/PHYSREVLETT.39.242
D J Newman, Parametrisation of crystal induced correlation between f-electrons Journal of Physics C: Solid State Physics. ,vol. 10, pp. 4753- 4764 ,(1977) , 10.1088/0022-3719/10/23/010
H. M. Crosswhite, Hannah Crosswhite, Norman Edelstein, Katheryn Rajnak, Parametric energy level analysis of Ho3+: LaCl3 Journal of Chemical Physics. ,vol. 67, pp. 3002- 3010 ,(1977) , 10.1063/1.435266
D.J. Newman, W. Urban, Interpretation of S-state ion E.P.R. spectra Advances in Physics. ,vol. 24, pp. 793- 844 ,(1975) , 10.1080/00018737500101511
B.R. Judd, Correlation crystal fields for rare earths and actinides Journal of Luminescence. pp. 604- 608 ,(1979) , 10.1016/0022-2313(79)90202-3
M. M. Curtis, D. J. Newman, G. E. Stedman, Crystal Field in Rare‐Earth Trichlorides. IV. Parameter Variations The Journal of Chemical Physics. ,vol. 50, pp. 1077- 1085 ,(1969) , 10.1063/1.1671160
Gerhard H. Dieke, Robert A. Satten, Spectra and energy levels of rare earth ions in crystals ,(1968)