A MS Xα SCF investigation of oxygen chemisorption on silver

(RAPW). The use of a 5d/6s basis set with VSIP's from HFS SCF calculations allows a sufficiently good coincidence of the EHT eigenvalue spectrum with the corresponding Xa-SW spectrum. Therefore a further adjusting of EHT parameters on Xu-SW results is not necessary.Mit der Xu-SW-und der EHT-Methode werden MO-Berechnungen der Cluster Pt, und Ir, vorgenommen. Die mit beiden Methoden berechneten DOS-Kurven zeigen eine relativ gute ffbereinstimmung mit denen von relativistischen Bandstrukturberechnungen (RAPW). Bei Verwendung eines 5d/6s-Basissatzes von VSIP's, die aus HFS SCF-Rechnungen ermittelt wurden, wird eine gute Ubereinstimmung der Eigenwertschemata der EHT-und Xa-SW-Methode erzielt. Eine weitere Anpassung von EHT-Parametern an Xa-SW-Ergebnissen ist daher nicht erforderlich.

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The Electronic Structure of Octahedral Platinum and Iridium Clusters (Pt₆, Ir₆). A Comparison between Xα‐SW and EHT Calculations

Bartel

Scholz

Neumann

et al. 1984

Physica Status Solidi (b)

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An ab initio study of the interaction of atomic hydrogen with cluster models simulating the (100) and (110) silver surfaces

Garrido¹,

Illas²,

Ricart³

et al. 1985

Journal of Electroanalytical Chemistry and Interfacial Electroc

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Theoretical studies of Cl on Ag(100) surface by SW-Xα-SCF method

1985

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A MS Xα SCF investigation of oxygen chemisorption on silver

Cited by 3 publications

References 8 publications

The Electronic Structure of Octahedral Platinum and Iridium Clusters (Pt₆, Ir₆). A Comparison between Xα‐SW and EHT Calculations

The Electronic Structure of Octahedral Platinum and Iridium Clusters (Pt₆, Ir₆). A Comparison between Xα‐SW and EHT Calculations

An ab initio study of the interaction of atomic hydrogen with cluster models simulating the (100) and (110) silver surfaces

Theoretical studies of Cl on Ag(100) surface by SW-Xα-SCF method

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A MS Xα SCF investigation of oxygen chemisorption on silver

Cited by 3 publications

References 8 publications

The Electronic Structure of Octahedral Platinum and Iridium Clusters (Pt6, Ir6). A Comparison between Xα‐SW and EHT Calculations

The Electronic Structure of Octahedral Platinum and Iridium Clusters (Pt6, Ir6). A Comparison between Xα‐SW and EHT Calculations

An ab initio study of the interaction of atomic hydrogen with cluster models simulating the (100) and (110) silver surfaces

Theoretical studies of Cl on Ag(100) surface by SW-Xα-SCF method

Contact Info

Product

Resources

About

The Electronic Structure of Octahedral Platinum and Iridium Clusters (Pt₆, Ir₆). A Comparison between Xα‐SW and EHT Calculations

The Electronic Structure of Octahedral Platinum and Iridium Clusters (Pt₆, Ir₆). A Comparison between Xα‐SW and EHT Calculations