CASSCF and CASPT2 calculations for lanthanide trihalides LnX3 using model core potentials
作者： Shinya Tsukamoto , Hirotoshi Mori , Hiroshi Tatewaki , Eisaku Miyoshi
DOI: 10.1016/J.CPLETT.2009.04.018
关键词:
摘要: Abstract We have carried out systematic CASSCF and CASPT2 calculations for the ground states of lanthanide trihalides, LnX 3 (Ln = Ce–Yb, X = F, Cl, Br, I), using model core potentials to investigate effects static dynamic electron correlations on structures these molecules. Dynamic correlation is found be indispensable obtaining reliable bond distances in Static has little effect distances, although (Ln = Pr, Nd, Pm, Sm, Dy, Ho, Er, Tm) more than two major electronic configurations.
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