Quantendynamische vollrelativistische Berechnung von Photoelektronenspektren neutraler und mehrfach negativ geladener Systeme mit schweren Elementen unter Berücksichtigung vibronischer Kopplungen

• Applicant: Professor Dr. Lorenz S. Cederbaum
• Subject Area: Theoretical Chemistry: Electronic Structure, Dynamics, Simulation
• Term: from 2001 to 2011
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 5337310

• Final Report Year: 2011

Final Report Abstract

We could achieve the formulation of the complete theoretical framework for a genuine four-component RT treatment of linear molecules based on a molecular spinor basis. Additionally, calculations for the interesting case of ICN+ were started and some features analyzed. Due to the very demanding relativistic ab initio calculations a complete interpretation of the ICN PE spectrum could not yet be finished and the investigations will be continued. The four-component formulation of the JT and RT effect is a fruitful approach for all systems where heavy elements are involved and where the approximation of a direct product basis composed of a space and spin part will lead to substantial deviations from experiment.