ISSN:
0020-7608
Schlagwort(e):
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Quelle:
Wiley InterScience Backfile Collection 1832-2000
Thema:
Chemie und Pharmazie
Notizen:
This paper contains a discussion of asymptotic properties of inverses of cyclic overlap matrices relevant to LCAO theory based on localized orbitals. For inverse metric elements, Δlαl′β-1, and for large distances, R, between centres of localized orbital α in cell l and localized orbital β in cell l′, it is shown that: one-dimensional case: \documentclass{article}\pagestyle{empty}\begin{document}$$ \Delta _{l\alpha l\prime\beta }^{- 1} \sim{\rm const}{\rm .}\,{\rm exp}\,{\rm (} -{\rm const}{\rm . \times }R{\rm )} $$\end{document} two-dimentional case: \documentclass{article}\pagestyle{empty}\begin{document}$$ \Delta _{l\alpha l\prime\beta }^{ - 1} \sim{\rm const}{\rm .}\,\,R^{ - _2^1 } \,{\rm exp}\,{\rm (} - {\rm const}{\rm . \times }R{\rm )} $$\end{document} three-dimentional case: \documentclass{article}\pagestyle{empty}\begin{document}$$ \Delta _{l\alpha l\prime\beta }^{ - 1} \sim{\rm const}{\rm .}\,\,R^{ - 1} \,{\rm exp}\,{\rm (} - {\rm const}{\rm . \times }R{\rm )} $$\end{document}These results are quite general and do not presuppose any restrictions as to symmetry (apart from the cyclic one), number of orbitals per unit cell, or vanishing of overlap integrals associated with neighbours beyond a fixed order. By way of illustration, explicit applications to one-, two-, and three-dimensional, simple, mono-orbitalic lattices with first-neighbour overlap only are included.
Materialart:
Digitale Medien
URL:
http://dx.doi.org/10.1002/qua.560100106
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