The four-component two-particle propagator for the calculation of double ionization spectra and elektron decay processes of systems with heavy elements

用于计算重元素体系双电离谱和电子衰变过程的四分量双粒子传播器

• 批准号: 73336379
• 负责人: Privatdozent Dr. Markus Pernpointner
• 金额: --
• 依托单位: Forschungsgruppe Theoretische Chemie
• 依托单位国家: 德国
• 项目类别: Research Grants
• 财政年份: 2008
• 资助国家: 德国
• 起止时间: 2007-12-31 至 2011-12-31
• 项目状态: 已结题
• 来源: https://gepris.dfg.de/gepris/projekt/73336379?language=en
• 关键词: four; component; two; particle; propagator

The experimental measurement and theoretical description of double ionization processes and electronic decay mechanisms is an intensive field of research. Whereas considerable insight in the mechanisms could already be gained for light molecules the current methodology is inadequate for the correct description of heavy systems due to the strong interplay of relativistic effects and electron correlation. We therefore set out from the two-particle propagator in the fully four-component framework together with a two-hole population analysis which is able to provide detailed spectral information and final state characterization for the doubly ionized species. This new method treats scalar relativistic, spin-orbit and electron correlation effects on a consistent basis and will be applied to rare gas and hevay metal/rare gas clusters, halogen compounds and iodine-containing molecules. Unresolved experimental issues will hereby be clarified and the effect of relativity on electronic decay processes such as intermolecular Coulombic decay studied in detail. Together with the already available four-component one-particle propagator the new method will provide a powerful tool for the computation of double ionization spectra of heavy systems not accessible so far.

双电离过程和电子衰变机制的实验测量和理论描述是一个密集的研究领域。虽然相当多的洞察力的机制，已经可以获得轻分子，目前的方法是不足以正确的描述重系统，由于相对论效应和电子关联的强烈相互作用。因此，我们从两个粒子传播子在充分的四个组件的框架，连同两个空穴的人口分析，这是能够提供详细的光谱信息和最终状态表征的双电离物种。这种新方法处理标量相对论，自旋轨道和电子关联效应的一致的基础上，并将被应用到稀有气体和重金属/稀有气体团簇，卤素化合物和含碘分子。未解决的实验问题将在此澄清和电子衰变过程，如分子间库仑衰变的相对论的影响进行了详细研究。与已有的四分量单粒子传播子相结合，新方法将为计算重系统的双电离谱提供一个强有力的工具。

项目成果

Strong configuration interaction in the double ionization spectra of noble gases studied by the relativistic propagator method

相对论传播器法研究稀有气体双电离谱中的强构型相互作用

• DOI: 10.1103/physreva.85.012505
• 发表时间: 2012
• 期刊: Physical Review A
• 影响因子: 2.9
• 作者: M. Pernpointner;J. P. Zobel;N. V. Kryzhevoi
• 通讯作者: N. V. Kryzhevoi