Many dicationic states and two-hole population analysis as a bridge to Auger spectra : strong localization phenomena in BF3
Many dicationic states and two-hole population analysis as a bridge to Auger spectra : strong localization phenomena in BF3
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DOI：
10.1063/1.460369
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发表时间：
1991
影响因子：
4.4
通讯作者：
F. Tarantelli;A. Sgamellotti;L. Cederbaum
中科院分区：
文献类型：
--
作者：
F. Tarantelli;A. Sgamellotti;L. Cederbaum
通过格林函数法计算 100 个双电离跃迁，研究了 BF3 的外价双电离谱。结果表明，氟原子上的单位点和双位点空穴局域化充分发生，具有相似空穴分布的态簇之间的能量分裂超过10 eV。讨论了作为一种对称破缺现象的双孔局域化，指出了不相关方法固有的无法描述它的能力。提出了双孔布居分析，用于定量测量其局部特征。讨论了孔定位对俄歇转变率的强烈影响，表明双孔总体分析可用于开发一种新的统计方法来计算俄歇线形状。将此方法应用于 BF3 的氟和硼 KLL 俄歇光谱，首次实现了光谱轮廓的准确再现和完整的...
The outer valence double ionization spectrum of BF3 is investigated by computing 100 double ionization transitions with the Green’s function method. The results show that one‐site and two‐site hole localization on the fluorine atoms takes place to full extent and the energy split between clusters of states with similar hole distribution exceeds 10 eV. Double hole localization as a symmetry breaking phenomenon is discussed, pointing out the inherent inability of uncorrelated methods to describe it. A two‐hole population analysis of the dicationic states for the quantitative measure of their localized character is presented. The strong effects of hole localization on Auger transition rates are discussed, showing that the two‐hole population analysis can be used to develop a new statistical approach to the computation of Auger line shapes. Application of this method to the fluorine and boron KLL Auger spectra of BF3 permits, for the first time, an accurate reproduction of the spectral profiles and a complete...