Studies of the Valence Band of Tetrahedral Oxyanions

Autor:	I. Cserny
Rok vydání:	1998
Předmět:	Field (physics) X-ray photoelectron spectroscopy Computational chemistry Chemistry Theoretical models Ab initio Valence band Cluster (physics) Tetrahedron Crystal structure Molecular physics
DOI:	10.1016/s0065-3276(08)60271-3
Popis:	Following a short review of early studies of the valence band of tetrahedral oxyanions of types XO 4 n− some recent results of this field are discussed. High resolution XPS measurements of the valence band of phosphorus and sulphur oxyanions made possible a rigorous test of various theoretical models. For DV-Xα cluster MO calculations experimentally determined crystal structure information were used to set up realistic model clusters. In the case of the SO 4 2 − cluster the results of several model calculations ( ab initio DV-Xα hybrid models) are presented. From the comparison of these results a better understanding of the role of the contributions from different effects to the MO one-electron energies can be obtained
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::b892aefb3783ea7fe075b86636d33ef5 https://doi.org/10.1016/s0065-3276(08)60271-3 Zobrazit plný text záznamu