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

基于使用复杂缩放确定的大电子 CI 波函数的分子自电离过程的理论计算

• 批准号: 63423569
• 负责人: Professor Dr. Robert J. Buenker
• 金额: --
• 依托单位: Arbeitsgruppe Physikalische und 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 2010-12-31
• 项目状态: 已结题
• 来源: https://gepris.dfg.de/gepris/projekt/63423569?language=en
• 关键词: Theoretische; Berechnung; molekularer; Autoionisierungsprozesse; basierend

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.

工作的主题是不同分子系统的自电离电子态的理论研究（例如振动激发，解离连接和缔合分离）。为了继续该项目之前研究中开展的工作，将确定一系列分子（包括CO2-、HF-、HCl-、NO-、CO-、CH 2-和H2O-）的共振及其几何依赖性。此外，这些过程的动力学将与相应的电子振动计算机程序的帮助下进行研究。现有的用于计算电子共振态的软件将被扩展，以便允许使用有效的核心势，以大大减少包含重原子的系统的计算费用。此外，分子动力学的描述程序将进一步发展。