Theoretische Berechnung molekularer Autoionisierungsprozesse basierend auf großen, mittels komplexer Skalierung bestimmten elektronischen CI Wellenfunktionen

这项工作的主题是对不同分子体系(如振动激发、解离结合和缔合脱离)的自电离电子态的理论研究。在本项目先前研究工作的基础上，将确定包括CO2-、HF-、HCl-、NO-、CO-、CH2-和H2O在内的一系列分子的共振及其几何相关性。此外，还将借助相应的电子振动计算机程序来研究这些过程的动力学。现有的计算电子共振态的软件将被扩展，以便允许使用有效的芯势，以便大大减少含有重原子的系统的计算费用。此外，还将进一步开发描述分子动力学的程序。

The subject of the work is the theoretical investigation of autoionising electronic states for different molecular systems (e.g. vibrational excitation, dissociative attachment and associative detachment). In continuation of the work carried out in the previous research for this project, the resonances and their geometrical dependence for a series of molecules including CO2-, HF-, HCl-, NO-, CO-, CH2-, and H2O- will be determined. In addition, the dynamics of these processes will be studied with the aid of the corresponding electronic-vibrational computer programs. The existing software for the computation of electronic resonance states will be extended in order to allow for the use of effective core potentials in order to considerably reduce the computational expense for systems containing heavy atoms. Furthermore, the programs for the description of the molecular dynamics will be further developed.