Ab Initio Calculation of U ($BH_{4})_{4}$

Please use this identifier to cite or link to this item: http://hdl.handle.net/1811/13529

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 Title: Ab Initio Calculation of U ($BH_{4})_{4}$ Creators: Zhang, Zhiyong; Pitzer, Russell M. Issue Date: 1996 Publisher: Ohio State University Abstract: SCF calculations with relativistic core potential and double zeta Gaussian basis SCL, followed by spin-orbit Cl calculations, were carried out on U($BH_{4})_{4}$. The ground state is found to be B 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. Description: Author Institution: Department of Chemical Physics, The Ohio State University URI: http://hdl.handle.net/1811/13529 Other Identifiers: 1996-RD-08