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http://hdl.handle.net/2445/9847
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DC Field | Value | Language |
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dc.contributor.author | Lorda Donat, Amparo | cat |
dc.contributor.author | Illas i Riera, Francesc | cat |
dc.contributor.author | Rubio Martínez, Jaime | cat |
dc.contributor.author | Torrance, J. B. | cat |
dc.date.accessioned | 2009-10-28T09:28:55Z | - |
dc.date.available | 2009-10-28T09:28:55Z | - |
dc.date.issued | 1993 | cat |
dc.identifier.issn | 0163-1829 | cat |
dc.identifier.uri | http://hdl.handle.net/2445/9847 | - |
dc.description.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. | eng |
dc.format.extent | 9 p. | cat |
dc.format.mimetype | application/pdf | eng |
dc.language.iso | eng | eng |
dc.publisher | The American Physical Society | eng |
dc.relation.isformatof | Reproducció digital del document publicat en format paper, proporcionada per PROLA i http://dx.doi.org/10.1103/PhysRevB.47.6207 | cat |
dc.relation.ispartof | Physical Review B, 1993, vol. 47, núm. 11, p. 6207-6215. | eng |
dc.relation.uri | http://dx.doi.org/10.1103/PhysRevB.47.6207 | - |
dc.rights | (c) The American Physical Society, 1993 | eng |
dc.source | Articles publicats en revistes (Ciència dels Materials i Química Física) | - |
dc.subject.classification | València (Química) | cat |
dc.subject.classification | Propietats òptiques | cat |
dc.subject.classification | Pel·lícules fines | cat |
dc.subject.classification | Orbitals atòmics | cat |
dc.subject.classification | Òxids | cat |
dc.subject.other | Valence (Theoretical chemistry) | eng |
dc.subject.other | Optical properties | eng |
dc.subject.other | Thin films | eng |
dc.subject.other | Atomic orbitals | eng |
dc.subject.other | Oxides | eng |
dc.title | Ab initio valence-bond cluster model for ionic solids: Alkaline-earth oxides | eng |
dc.type | info:eu-repo/semantics/article | eng |
dc.type | info:eu-repo/semantics/publishedVersion | - |
dc.identifier.idgrec | 69864 | cat |
dc.rights.accessRights | info:eu-repo/semantics/openAccess | - |
Appears in Collections: | Articles publicats en revistes (Ciència dels Materials i Química Física) |
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