Fitxers
Tipus de document
ArticleVersió
Versió publicadaData de publicació
Tots els drets reservats
Si us plau utilitzeu sempre aquest identificador per citar o enllaçar aquest document: https://hdl.handle.net/2445/9847
Ab initio valence-bond cluster model for ionic solids: Alkaline-earth oxides
Títol de la revista
Director/Tutor
ISSN de la revista
Títol del volum
Recurs relacionat
Resum
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.
Matèries (anglès)
Citació
Citació
LORDA DONAT, Amparo, et al. Ab initio valence-bond cluster model for ionic solids: Alkaline-earth oxides. Physical Review B. 1993. Vol. 47, num. 11, pags. 6207-6215. ISSN 0163-1829. [consulted: 23 of May of 2026]. Available at: https://hdl.handle.net/2445/9847