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Title: Does the 4f-shell contribute to bonding in tetravalent lanthanide halides?

Lanthanide tetrahalide molecules LnX{sub 4} (Ln = Ce, Pr, Tb; X = F, Cl, Br, I) have been investigated by density functional theory at the levels of the relativistic Zero Order Regular Approximation and the relativistic energy-consistent pseudopotentials, using frozen small- and medium-cores. The calculated bond lengths and vibrational frequencies are close to the experimental data. Our calculations indicate 4f shell contributions to bonding in LnX{sub 4}, in particular for the early lanthanides, which show significant overlap between the Ln 4f-shell and the halogen np-shells. The 4f shells contribute to Ln-X bonding in LnX{sub 4} about one third more than in LnX{sub 3}.
Authors:
 [1] ;  [2] ; ; ;  [1]
  1. School of Chemistry and Chemical Engineering, Shanghai Jiao Tong University, 200240 Shanghai (China)
  2. (China)
Publication Date:
OSTI Identifier:
22415430
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 141; Journal Issue: 24; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
74 ATOMIC AND MOLECULAR PHYSICS; APPROXIMATIONS; BOND LENGTHS; BONDING; CERIUM FLUORIDES; DENSITY FUNCTIONAL METHOD; MOLECULES; POTENTIALS; PRASEODYMIUM CHLORIDES; RELATIVISTIC RANGE; TERBIUM BROMIDES