A. Kovács, R.J.M. Konings

Molecular structure and thermodynamic properties of the gaseous ThC2 and ThC4 species

Journal of Nuclear Materials, 372 (2008) 391-393



The geometry and vibrations of the ThC2 and ThC4 molecules have been derived from quantum chemical calculations. The results indicate an asymmetric L-type structure for ThC2 and a planar fan-type structure for ThC4, in contrast to the linear structures assumed earlier. The entropies of ThC2 and ThC4 calculated from the results are compared to ‘experimental’ values derived from existing vaporisation studies.