화학공학소재연구정보센터
Journal of Physical Chemistry A, Vol.117, No.6, 1276-1282, 2013
Gas-Phase Energetics of Thorium Fluorides and Their Ions
Gas-phase thermochemistry for neutral ThFn and cations ThFn+ (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.