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Title: Ab initio valence-bond cluster model for ionic solids: Alkaline-earth oxides
Author: Lorda Donat, Amparo
Illas i Riera, Francesc
Rubio Martínez, Jaime
Torrance, J. B.
Keywords: València (Química)
Propietats òptiques
Pel·lícules fines
Orbitals atòmics
Valence (Theoretical chemistry)
Optical properties
Thin films
Atomic orbitals
Issue Date: 1993
Publisher: The American Physical Society
Abstract: A linear M-O-M (M=metal, O=oxygen) cluster embedded in a Madelung field, and also including the quantum effects of the neighboring ions, is used to represent the alkaline-earth oxides. For this model an ab initio wave function is constructed as a linear combination of Slater determinants written in an atomic orbital basis set, i.e., a valence-bond wave function. Each valence-bond determinant (or group of determinants) corresponds to a resonating valence-bond structure. We have obtained ab initio valence-bond cluster-model wave functions for the electronic ground state and the excited states involved in the optical-gap transitions. Numerical results are reasonably close to the experimental values. Moreover, the model contains the ionic model as a limiting case and can be readily extended and improved.
Note: Reproducció digital del document publicat en format paper, proporcionada per PROLA i
It is part of: Physical Review B, 1993, vol. 47, núm. 11, p. 6207-6215.
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ISSN: 0163-1829
Appears in Collections:Articles publicats en revistes (Ciència dels Materials i Química Física)

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