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http://hdl.handle.net/2445/9847
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 Òxids Valence (Theoretical chemistry) Optical properties Thin films Atomic orbitals Oxides |
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 http://dx.doi.org/10.1103/PhysRevB.47.6207 |
It is part of: | Physical Review B, 1993, vol. 47, núm. 11, p. 6207-6215. |
URI: | http://hdl.handle.net/2445/9847 |
Related resource: | http://dx.doi.org/10.1103/PhysRevB.47.6207 |
ISSN: | 0163-1829 |
Appears in Collections: | Articles publicats en revistes (Ciència dels Materials i Química Física) |
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