CHEMICAL-SHIFTS OF THE CORE-LEVEL BINDING-ENERGIES FOR THE ALKALINE-EARTH OXIDES

被引：51
作者：
BAGUS, PS
PACCHIONI, G
SOUSA, C
MINERVA, T
PARMIGIANI, F
机构：
[1] CISE SPA,DIV MAT,MILAN,ITALY
[2] TECH UNIV MUNICH,INST FESTKORPERPHYS,W-8046 GARCHING,GERMANY
[3] UNIV MILAN,DIPARTIMENTO CHIM INORGAN & METALLORGAN,I-20122 MILAN,ITALY
来源：
CHEMICAL PHYSICS LETTERS | 1992年 / 196卷 / 06期
关键词：
D O I：
10.1016/0009-2614(92)86008-6
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
Cluster model wavefunctions for the alkaline-earth oxides are analyzed to determine the origin of the trend of the chemical shifts of the binding energies, BEs, of the metal core levels. Two cancelling initial states mechanisms in the oxides are responsible for the trend. One is the increase of the BEs for the dication over the neutral atom. The second is the decrease of the free dication BEs due to the Madelung potential of the ionic oxides. The trend given by the sum of these two contributions to the chemical shifts is in full agreement with experiment. These mechanisms are electrostatic and do not involve chemical bonding effects.
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页码：641 / 646
页数：6
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