The THEORETICAL CHEMISTRY GROUP in NIJMEGEN, The Netherlands
(Prof. A. van der Avoird, Dr. P.E.S. Wormer, and Dr. G.C. Groenenboom)
has openings for TWO postdoctoral fellows, for one or two year periods.
The first postdoc is planned to particate in our research on
intermolecular potentials and the dynamics of small Van der Waals and
hydrogen bonded molecular clusters. Work is going on, in particular, on
the water pair and three-body potentials. These potentials are obtained
from ab initio electronic structure calculations by symmetry-adapted
perturbation theory (SAPT) and used in quantummechanical calculations of
the vibration-rotation-tunneling levels and the spectra of H_2O and D_2O
clusters. Thus, they can be tested against experiment, improved, and
finally applied in simulations of the properties of water and ice. Also
the interpretation of the high-resolution spectra of such clusters with
large amplitude motions, in collaboration with the experimentalists, is
a challenging task, see for instance: M. R. Viant et al., Quantitative
characterization of the (D_2O)_3 torsional manifold by terahertz laser
spectroscopy and theoretical analysis, J. Chem. Phys. 110 (1999) 4369,
and references therein.
In a related project we study the photodissociation of atom-molecule
complexes after vibrational excitation of the molecule. This probes the
coupling and energy transfer between the internal modes of a molecule
and the intermolecular (or collisional) degrees of freedom.
The second postdoc will join one of our projects on open-shell
atom-molecule interactions. We are studying the photodissociation
of small molecules, relevant to atmospheric chemistry, with a particular
interest in vector correlations and fragment polarization.
We plan to extend this work to photoinduced chemical reactions in
van der Waals complexes, e.g. Ca-HCl + hv -> Ca*-HCl -> CaCl + H.
The electronic structure methods used include CASSCF, MRCI and UCCSD(T).
For the dynamical calculations on the coupled potential energy
surfaces we will employ semiclassical techniques or time-dependent
quantummechanical wavepacket calculations.
Much of the work is done in close collaboration with experimental
groups: the groups of G. Meijer and D. Parker in Nijmegen,
R.J. Saykally's group at Berkeley, R.E. Miller's group in
North Carolina, S. Stolte's group in Amsterdam, and with
theoretical groups in Toulouse, Warsaw, and Delaware.
For information on these projects and applications please contact
[log in to unmask] or [log in to unmask]
See also
http://www.theochem.kun.nl/
for information on the group.
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Ad van der Avoird
Institute of Theoretical Chemistry
University of Nijmegen
Nijmegen, The Netherlands
Tel: +31-24-3653037
Fax: +31-24-3653041
E-mail: [log in to unmask]
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