title: Gas-phase energetics of thorium fluorides and their ions.
abstract: Gas-phase thermochemistry for neutral ThF(n) and cations ThF(n)(+) (n = 1-4) is obtained from large-basis CCSD(T) calculations, with a small-core pseudopotential on thorium. Electronic partition functions are computed with the help of relativistic MRCI calculations. Geometries, vibrational spectra, electronic fine structure, and ion appearance energies are tabulated. These results support the experimental results by Lau, Brittain, and Hildenbrand for the neutral species, except for ThF. The ion thermochemistry is presented here for the first time.
authors.affiliation: Computational Chemistry Group, National Institute of Standards and Technology, Gaithersburg, Maryland 20899-8320, USA. karl.irikura@nist.gov
authors.forename: Karl K
authors.initials: KK
authors.lastname: Irikura
mesh_terms: D005459:Fluorides / Q000737:chemistry*; D005740:Gases / Q000737:chemistry; D007477:Ions / Q000737:chemistry; D011789:Quantum Theory; D013816:Thermodynamics; D013910:Thorium / Q000737:chemistry*
chemical_list: D005740:Gases; D007477:Ions; D013910:Thorium; D005459:Fluorides