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乙基三氟醋酸酯的现场 Auger 光谱中的局部化学环境效应。

A local chemical environment effect in site-specific Auger spectra of ethyl trifluoroacetate.

机构信息

UVSOR Facility, Institute for Molecular Science, Okazaki 444-8585, Japan.

出版信息

J Chem Phys. 2013 Jan 14;138(2):024306. doi: 10.1063/1.4773294.

Abstract

We have investigated a local chemical environment effect on Auger spectra of ethyl trifluoroacetate (C(4)H(5)F(3)O(2)), using multi-electron coincidence spectroscopy and high-resolution electron spectroscopy. Site-specific KVV Auger spectra for each carbon atom, and for the fluorine and oxygen atoms are presented. The extent of hole localization in the final dicationic states was investigated with the help of theoretical calculations based on a two-hole population analysis. The Auger spectra have been simulated using a statistical approach. It is found that all Auger decays populate mainly localized dicationic states, with the two holes located either on the same fluorine atom or on adjacent fluorine atoms. While the decay of the F 1s hole populates exclusively the former states, the latter class of states is also populated by the decay of the C and O 1s holes.

摘要

我们利用多电子符合谱学和高分辨电子能谱研究了乙基三氟醋酸酯(C(4)H(5)F(3)O(2))中局域化学环境对俄歇谱的影响。给出了每个碳原子以及氟原子和氧原子的局域 KVV 俄歇谱。借助于基于双空穴布居分析的理论计算,研究了最终双阳离子态中空穴的局域化程度。俄歇谱使用统计方法进行了模拟。结果表明,所有俄歇衰变主要填充局域化的双阳离子态,两个空穴位于同一氟原子上或相邻的氟原子上。虽然 F 1s 空穴的衰变仅填充前一种态,但 C 和 O 1s 空穴的衰变也填充后一种态。

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