原子间电子衰变过程对氟化氙中4d空穴衰变的影响
Impact of Interatomic Electronic Decay Processes on Xe 4d Hole Decay in the Xenon Fluorides
摘要：
氙原子的4d轨道中的空穴在3 fs的寿命后通过俄歇衰变弛豫。加入电负性氟配位体形成氟化氙分子，导致价电子密度从氙中撤回。因此，在俄歇衰变的单中心图像中，预计会有一个较低的104d俄歇宽度，然而，这与实验相矛盾。采用广泛的从头计算的框架内的多体格林函数，我们确定所有可用的衰变通道XeFn和表征这些通道通过一个双孔人口分析。我们推导出两个空穴的布居数和部分俄歇宽度之间的关系。在此基础上，原子间的电子衰变过程被证明是如此之强，在氟化氙，他们过度补偿减少原子内俄歇宽度，并导致实验观察到的趋势。讨论了相关过程的性质。这些过程可能是各种系统中俄歇衰变的基础。
英文摘要：
A hole in a 4d orbital of atomic xenon relaxes through Auger decay after a lifetime of 3 fs. Adding electronegative fluorine ligands to form xenon fluoride molecules, results in withdrawal of valence-electron density from Xe. Thus, within the one-center picture of Auger decay, a lowered Xe 4d Auger width would be expected, in contradiction, however, with experiment. Employing extensive ab initio calculations within the framework of many-body Green's functions, we determine all available decay channels in XeFn and characterize these channels by means of a two-hole population analysis. We derive a relation between two-hole population numbers and partial Auger widths. On this basis, interatomic electronic decay processes are demonstrated to be so strong in the xenon fluorides that they overcompensate the reduction in intra-atomic Auger width and lead to the experimentally observed trend. The nature of the relevant processes is discussed. These processes presumably underlie Auger decay in a variety of systems.
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