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

• Applicant: Professor Dr. Robert J. Buenker
• Subject Area: Theoretical Chemistry: Electronic Structure, Dynamics, Simulation
• Term: from 2008 to 2011
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 63423569

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.

• DFG Programme: Research Grants