Ab initio molecular orbital calculations on the electronic structure of phosphate glasses. Binary alkali metaphosphate glasses

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Ab initio molecular orbital calculations have been made for binary alkali metaphosphate glasses using H 2P 2O 7R 2 (R = Li, Na, K, Rb) as molecular models. The calculations have demonstrated that lithium and sodium ions interact equally with two terminal oxygens in each PO 2O − 2/2 tetrahedron, while potassium and rubidium ions interact favorably with one of the two terminal oxygens. The result indicates that the local environments of Na and Li are substantially different from those of K and Rb. The spectroscopic data observed for binary alkali metaphosphate glasses are also interpreted in terms of the molecular orbital concept.