Recent applications of the SCF‐Xα scattered‐wave method to systems of catalytic and biocatalytic importance

A review of recent applications of the SCF-Xα scattered-wave (SW) method to prototype clusters and complexes of importance in homogeneous, heterogeneous, and biological catalysis is presented.

[1]  M. Karplus,et al.  The calculation of one-electron properties from Xα multiple scattering wavefunctions , 1976 .

[2]  R. P. Messmer,et al.  Molecular-orbital studies of transition- and noble-metal clusters by the self-consistent-field-Xαscattered-wave method , 1976 .

[3]  R. P. Messmer,et al.  A comparison of SCF-Xa and extended Hckel methods for metal clusters , 1975 .

[4]  J. Tossell.  The electronic structures of Mg, Al and Si in octahedral coordination with oxygen from SCF Xα MO calculations , 1975 .

[5]  K. H. Johnson,et al.  Letter: Theoretical model for the 4-Fe active sites in oxidized ferredoxin and reduced "high-potential" proteins. Electronic structure of the analogue [Fe4S4(SCH3)4]2-. , 1975, Journal of the American Chemical Society.

[6]  J. G. Fripiat,et al.  The structure and bonding of lithium clusters , 1975 .

[7]  R. M. Moon,et al.  Neutron-diffraction observations on the Cu(Fe) Kondo system , 1975 .

[8]  J. Tossell.  Electronic structures of silicon, aluminum, and magnesium in tetrahedral coordination with oxygen from SCF-X.alpha. MO calculations , 1975 .

[9]  S. C. Jackels,et al.  Theoretical models for oxidized rubredoxin. SCF-X.alpha.-SW [self-consistent field statistical-exchange-correlation scattered-wave] calculations on tetrathioferrate(5-), tetramercaptoferrate(1-), and tetrakis(methylthio)ferrate(1-) ions , 1975 .

[10]  Keith H. Johnson,et al.  Quantum chemistry and catalysis , 1974 .

[11]  R. P. Messmer,et al.  Electronic structure of square-planar transition metal complexes. II. Zeise's anion, trichloro(1,2-ethanediyl)platinate(1-) , 1974 .

[12]  N. Rösch,et al.  Bonding of Ethylene to Diatomic Nickel according to a Self-Consistent-Field, Xα, Scattered-Wave Model , 1974 .

[13]  J. Tossell,et al.  X-ray photoelectron, X-ray emission and UV spectra of SiO2 calculated by the SCF Xα scattered wave method , 1973 .

[14]  W. D. Phillips,et al.  Structure and properties of a synthetic analogue of bacterial iron--sulfur proteins. , 1972, Proceedings of the National Academy of Sciences of the United States of America.

[15]  R. P. Messmer.  Theoretical Studies of Metal Aggregates and Organometallic Complexes Relevant to Catalysis , 1975 .

[16]  R. P. Messmer,et al.  Clusters, chemisorption, and catalysis , 1974 .