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Positron-Molekül Gebundene Zustände

Subject Area Theoretical Chemistry: Electronic Structure, Dynamics, Simulation
Term from 2001 to 2010
Project identifier Deutsche Forschungsgemeinschaft (DFG) - Project number 5356858
 
Final Report Year 2010

Final Report Abstract

The work carried out on this research project over the past two years has mainly centered on the computation of the annihilation rates (ARs) of positronic molecular complexes. This work requires that the total energies and wave functions of the positronic systems first be generated, and this has been done using the computer programs constructed in the previous research periods by our group. We have carried out such studies for the series of alkali hydrides, alkali oxides and alkaline earth oxides. We have also carried out calculations for the positronization of several negative ions in order to investigate the special effects that result when positrons become attached to charged systems. A study of the PA values of various nitriles and the HCN parent compound has also been carried out in collaboration with Prof. M. Tachikawa in Yokohama, Japan. Finally, we have taken advantage of the flexibility built into our programs to vary the mass of the interacting particle in order to study muonic atoms and molecules, i.e. systems in which one of their electrons has been replaced by a muon. We have also been able to complete additional testing of our new AR codes.

Publications

  • Nucl. Instr. and Meth. B 266, 483 (2008)
    R. J. Buenker and H.-P. Liebermann,
  • J. Chem. Phys. 131, 114107 (2009)
    R. J. Buenker and H.-P. Liebermann
  • Nucl. Instr. and Meth. B 267, 763 (2009)
    R. J. Buenker, H.-P. Liebermann
 
 

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