RD08 15min10:47
AB INITIO CALCULATION OF U(BH4)4.

ZHIYONG ZHANG AND RUSSELL M. PITZER, Department of Chemical Physics, The Ohio State University, Columbus, OH43210.

SCF calculations with relativistic core potential and double zeta Gaussian basis set, followed by spin-orbit CI calculations, were carried out on U(BH4)4. The ground state is found to be E state in double group notation, in agreement with experiments. The low lying f->f transitions are calculated and results are compared with experiments and ligand field theory assignments.