Density functional investigations of the properties and thermochemistry of UF 6 and UF 5 using valence-electron and all-electron approaches

Enrique R. Batista, Richard L. Martin, P. Jeffrey Hay, Juan E. Peralta, Gustavo E. Scuseria

Research output: Contribution to journalArticlepeer-review

90 Scopus citations

Abstract

The structures and properties of UF 6 and UF 5 were studied. The study was carried out by using the Hartree-Fock approximation and three different types of density functions. The density function which were used to study the structures and properties include local spin-density approximation (LSDA), the generalized gradient approximation (GGA) and the hybrid density functional in combination with both 60-electron and 70-electron RECPs. It was found that the when the REPs comes to bonds distances and infrared vibrational frequencies the DFT functional agrees with experiment.

Original languageEnglish
Pages (from-to)2144-2150
Number of pages7
JournalJournal of Chemical Physics
Volume121
Issue number5
DOIs
StatePublished - Aug 1 2004

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