Truncated-atomic-sphere model and overlapping-sphere corrections in the SCF-Xα scattered-wave method

Cary Y. Yang,

Cary Y. Yang

Department of Materials Science and Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139

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K. H. Johnson,

K. H. Johnson

Department of Materials Science and Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139

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Cary Y. Yang,

Cary Y. Yang

Department of Materials Science and Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139

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K. H. Johnson,

K. H. Johnson

Department of Materials Science and Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139

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First published: 19/24 January 1976

https://doi.org/10.1002/qua.560100817

Citations: 4

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Abstract

The rigorous application of multiple-scattering theory to contiguous nonoverlapping truncated atomic spheres leads to a molecular-orbital secular determinant which is identical to that solved in the overlapping-sphere SCF-Xα scattered-wave method, except for the subtraction of on-diagonal and off-diagonal terms associated with multiple scattering in the overlap regions. The possible importance and approximate evaluation of these terms as corrections to the overlapping-sphere method are discussed.

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Volume10, IssueS10

Supplement: Proceedings of the International Symposium on Quantum Biology and Quantum Pharmacology

19/24 January 1976

Pages 159-165

Truncated-atomic-sphere model and overlapping-sphere corrections in the SCF-Xα scattered-wave method

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Truncated-atomic-sphere model and overlapping-sphere corrections in the SCF-Xα scattered-wave method

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