Direct force calculation in the Xα method and its application to chemisorption of an oxygen atom on the Al(111) surface

[1]  Arvi Rauk,et al.  On the calculation of bonding energies by the Hartree Fock Slater method , 1977 .

[2]  N. D. Lang,et al.  Self-Consistent Theory of the Chemisorption of H, Li, and O on a Metal Surface , 1975 .

[3]  H. Adachi,et al.  Discrete Variational Xα Cluster Calculations. I. Application to Metal Clusters , 1978 .

[4]  S. A. Flodström,et al.  Oxygen chemisorption on aluminum single crystals: Site determination by LEED studies , 1979 .

[5]  Kazuhiro Ishida,et al.  Efficient determination and characterization of transition states using ab-initio methods , 1977 .

[6]  Henry F. Schaefer,et al.  Gradient techniques for open‐shell restricted Hartree–Fock and multiconfiguration self‐consistent‐field methods , 1979 .

[7]  L. Johansson,et al.  Bonding of oxygen on Al(111): A surface extended x-ray absorption fine-structure study , 1979 .

[8]  Evert Jan Baerends,et al.  Self-consistent molecular Hartree—Fock—Slater calculations I. The computational procedure , 1973 .

[9]  R. Felton,et al.  Calculation of the ionization potentials of ozone and ammonia by a LCAO‐Xα method , 1974 .

[10]  M. Tsukada,et al.  Discrete Variational X α Cluster Calculations. III. Application to Transition Metal Complexes , 1979 .

[11]  M. Tsukada,et al.  Discrete Variational Xα Cluster Calculations. II. Application to the Surface Electronic Structure of MgO , 1978 .

[12]  A. Bianconi,et al.  Al surface relaxation using surface extended x-ray--absorption fine structure , 1979 .

[13]  J. Pople,et al.  Derivative studies in configuration–interaction theory , 1980 .

[14]  Keiji Morokuma,et al.  Energy gradient in a multi-configurational SCF formalism and its application to geometry optimization of trimethylene diradicals , 1979 .

[15]  J. C. Slater Hellmann‐Feynman and Virial Theorems in the X α Method , 1972 .

[16]  K. Morokuma,et al.  Total energies of molecules with the local density functional approximation and gaussian basis sets , 1979 .

[17]  Bernard R. Brooks,et al.  Analytic gradients from correlated wave functions via the two‐particle density matrix and the unitary group approach , 1980 .

[18]  R. S. Bauer,et al.  Ordered oxygen overlayer associated with chemisorption state on Al(111) , 1978 .

[19]  S. A. Flodström,et al.  Chemisorbed ordered oxygen overlayer on AL(111): An angular resolved photoemission study , 1979 .