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系统的自电离电子状态（如振动激发、解离附着和结合脱离）的理论研究。作为本项目前期研究工作的延续，我们将确定一系列分子的共振及其几何依赖性，包括CO2-、HF-、HCl-、NO-、CO-、CH2-和H2O-。此外，这些过程的动力学将借助相应的电子振动计算机程序进行研究。现有的计算电子共振态的软件将得到扩展，以便允许使用有效的核心电位，从而大大减少含有重原子的系统的计算费用。此外，还将进一步开发分子动力学描述程序。

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.