화학공학소재연구정보센터
Journal of Physical Chemistry A, Vol.104, No.27, 6495-6498, 2000
Total energy calculations of RfCl(4) and homologues in the framework of relativistic density functional theory
Calculations of total and binding energies of group TV tetrachlorides MCl4 (M = Ti, Zr, Hf, and element 104, Rf) were performed using the four-component fully relativistic density functional method. The calculations show the binding energies to be in good agreement with thermochemical dissociation energies obtained via the Born-Haber cycle. The method therefore demonstrates a predictive power which is important for further applications in the area of the heavy element compounds.