Prof. Dr. P. Botschwina
Research interests
Research interests are mainly devoted to the fields of Theoretical
Molecular Spectroscopy and Theoretical Reaction
Dynamics with current emphasis on the following topics:
- calculations of accurate potential energy surfaces by ab
initio methods (e.g., coupled cluster or MRCI) and their
analytical representation
- calculation of various molecular properties (e.g.,
vibrational frequencies, rotational constants, electric
moments, intensities, ionisation potentials, electronic
excitation energies)
- calculations of barrier heights for chemical reactions;
lifetimes of reactive resonances; photodissociation
dynamics
Main applications:
- reactive species (e.g., radicals, carbenes or ions) of interest
to combustion processes, atmospheric chemistry and
interstellar cloud chemistry
- neutral or charged hydrogen - bonded molecular clusters
- intermediates in SN2 reactions
Last change: 2001-10-12