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My research interests are the chemical syntheses and the high-resolution molecular
spectroscopic investigations of small molecules and weakly bound (van der Waals) complexes with a main
focus on
Besides the chemical and physical aspects of molecular spectroscopy, my work
experience also comprises engineering work—from the preparation of point contacts in King-Gordy
type frequency multipliers up to the assembly of complete
spectrometers.
Presently, I am getting increasingly involved in quantum chemical calculations.
This rather modern field of chemistry has without any doubt become more and more important during the
last decade. Nowadays the combination of sophisticated theoretical methods and affordable high-performance
computer systems offers a powerful tool to support and complement spectroscopic investigations.
As for me, I am mainly dealing with ab initio calculations of potential
energy (hyper)surfaces of van der Waals complexes, usually combined with geometry optimisations of the
monomers involved.
These calculations are carried out with the MOLPRO
package of ab initio programs designed by H.-J. Werner and P. J. Knowles, and they are typically
performed on the CCSD(T) level of theory using Dunning-type correlation-consistent basis sets like,
e. g., aug-cc-pVTZ.
I was also directly involved in the first Canadian Internetworked Scientific
Supercomputer project CISS-1 initiated
by Paul Lu and
Jonathan Schaeffer and performed at the University of
Alberta on 2002-11-04. The results will be presented at the 2003 IUPAC/CSC conference in Ottawa (cf.
my conference page).
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Any queries or comments should be addressed to
Aiko.Huckauf@ualberta.ca.
Date of last changes: 2003-07-30 |