Related Experiment Video
Updated: May 17, 2026

Preparing an Isotopically Pure 229Th Ion Beam for Studies of 229mTh
Published on: May 3, 2019
Gas-phase energetics of thorium fluorides and their ions
1Computational Chemistry Group, National Institute of Standards and Technology, Gaithersburg, Maryland 20899-8320, USA. karl.irikura@nist.gov
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.
Related Concept Videos
The Born-Haber Cycle
Halogens
Electron Affinity
Radical Halogenation: Thermodynamics
Predicting Molecular Geometry
Ionic Bonding and Electron Transfer

