Wortmarke der Ruhr-Universität Bochum

Center for Theoretical Chemistry



Spectroscopic Properties of Small Molecules
Wave function based quantum chemical ab initio methods of high accuracy are used to calculate spectroscopic properties of small molecules as well as potential energy surfaces for elementary chemical processes.

Recent applications are:

  • ground and excited states of small radicals
  • molecular Rydberg states
  • metastable anions and dissociative electron attachment

 

All calculations are performed with our own ab initio program package. In most cases, the MC-CEPA program is used because of the high accuracy that is required for a reasonable comparison with experimental data.

Recent publications in this field:
Nr. 142,145,151,159,161,163 in Volker Staemmler's list of publications.

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