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Structures and properties of lanthanide and actinide complexes by a new density functional approach: Lanthanum, gadolinium, lutetium, and thorium halides as case studies
Author(s) -
Adamo Carlo,
Barone Vincenzo
Publication year - 2000
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/1096-987x(200010)21:13<1153::aid-jcc4>3.0.co;2-v
Subject(s) - lutetium , lanthanum , thorium , actinide , halide , lanthanide , density functional theory , monazite , chemistry , gadolinium , computational chemistry , physics , yttrium , inorganic chemistry , nuclear physics , uranium , ion , zircon , oxide , organic chemistry
The LaX 3 , GdX 3 , LuX 3 , and ThX 4 systems (X = F, Cl, Br, and I) have been chosen as test cases to analyze the performances of a computational protocol, resting on a recently proposed density functional method, the so‐called PBE0 model. Relativistic effects were taken into account by means of two different sets of quasi‐relativistic effective core potentials. All static data were found to be in very good agreement with those provided by post‐HF methods. Because experimental geometries have been determined at high temperature (1000–1800 K), the effect of nuclear motions have been considered through a variational numerical procedure. © 2000 John Wiley & Sons, Inc. J Comput Chem 21: 1153–1166, 2000