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Ab initio valence-bond cluster model for ionic solids: Alkaline-earth oxides Lorda Donat, Amparo Illas i Riera, Francesc Rubio Martínez, Jaime Torrance, J. B. València (Química) Propietats òptiques Pel·lícules fines Orbitals atòmics Òxids Valence (Theoretical chemistry) Optical properties Thin films Atomic orbitals Oxides 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. 2009-10-28T09:28:55Z 2009-10-28T09:28:55Z 1993 info:eu-repo/semantics/article info:eu-repo/semantics/publishedVersion 0163-1829 https://hdl.handle.net/2445/9847 69864 eng Reproducció digital del document publicat en format paper, proporcionada per PROLA i http://dx.doi.org/10.1103/PhysRevB.47.6207 Physical Review B, 1993, vol. 47, núm. 11, p. 6207-6215. http://dx.doi.org/10.1103/PhysRevB.47.6207 (c) The American Physical Society, 1993 info:eu-repo/semantics/openAccess 9 p. application/pdf application/pdf The American Physical Society Articles publicats en revistes (Ciència dels Materials i Química Física)