Calculation of the electronic structure of regular and distorted octahedral clusters of uranium and molybdenum has been carried out by the relativistic Dirac-Slater X-SW method. The cluster model can describe the b.b.c. -uranium structure stabilization by molybdenum. The important role of the inner uranium 6p-AO in the interatomic bonding is pointed out.
Authors:B. Zhuikov, V. Glebov, V. Nefedov, and I. Zvara
Using the relativistic multiconfigurational Dirac-Fock method, the first four ionization potentials of Ku, the promotion energies of the atom, and the atomic and ionic radii were calculated. The enthalpy of sublimation of metallic Ku was estimated. Relativistic SCF-X scattering wave Dirac-Slater computations of the tetrachlorides of group IV elements were performed. The lower halides of Ku are predicted to be more stable and less volatile than the respective Hf compounds, due to the ds2 p ground state in the Ku atom.