Density functional investigations of the properties and thermochemistry of UFn and UCln (n=1,...,6)

Enrique R Batista; Richard L Martin; P Jeffrey Hay

doi:10.1063/1.1811607

Density functional investigations of the properties and thermochemistry of UFn and UCln (n=1,...,6)

J Chem Phys. 2004 Dec 8;121(22):11104-11. doi: 10.1063/1.1811607.

Authors

Enrique R Batista¹, Richard L Martin, P Jeffrey Hay

Affiliation

¹ Los Alamos National Laboratory, Theoretical Division, MS B268, Los Alamos, NM 87545, USA.

PMID: 15634063
DOI: 10.1063/1.1811607

Abstract

The structural properties and thermochemistry of the UF(n) and UCl(n) (n=1,...,6) molecules have been investigated using hybrid density functional theory and a small-core (60 electrons) relativistic effective core potential for the uranium atom. For the first time Bond dissociation energies for this whole series are computed and shown to be in good agreement with experiment. The geometry and electronic structure of each molecule was characterized.