Structures and properties of lanthanide and actinide complexes by a new density functional approach: Lanthanum, gadolinium, lutetium, and thorium halides as case studies

Abstract

The LaX3, GdX3, LuX3, and ThX4 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