Matrix isolation spectroscopy of small molecules
- Characterization and dynamics of reactive species
- Experiments using EPR, UV/VIS and IR spectroscopy
- Theoretical approaches include ab
calculations (CC, MCSCF and MRCI),
- classical molecular dynamics and combined
In matrix isolation technique
reactive atoms or molecules are trapped in chemically
inert low temperature solid (T
~ 10 – 25 K) and studied by
spectroscopic methods. This method can be used, for example, to study
reaction intermediates or to probe for chromophore - matrix dynamics.
In the former case our current interests are mainly in understanding
various surface catalytic reactions. An example of such reaction is
reduction of NOx by hydrocarbons and Ag/alumina catalyst.
Rigorous description of molecule - matrix dynamics poses a serious
theoretical challenge since the quantum mechanical system typically
consists of thousands of degrees of freedom. The main areas of interest
are in applying diatomics-in-molecules (DIM) and semi-classical surface
hopping methods to study charge separation and charge mobility in solid
Kr and Xe.
Matrix isolation laboratory, Prof. H. Kunttu (University of
Technical chemistry laboratory, Prof. D. Murzin (Åbo Akademi
T. Kiljunen, J. Eloranta, and H. Kunttu, Ab initio and molecular
dynamics studies on rare gas hydrides: potential energy curves,
isotropic hyperfine properties, and matrix cage trapping of atomic
hydrogen, Journal of Chemical Physics
110, 11814 (1999).
T. Kiljunen, J. Eloranta, H. Kunttu, M. Pettersson, L. Khriachtchev,
and M. Räsänen, Electronic-structure and short-range
dynamics of S2 in solid argon, Journal
of Chemical Physics 112,
S. Fiedler, K. Vaskonen, J. Ahokas, H. Kunttu, J. Eloranta, and V. A.
Apkarian, Host-guest charge transfer states: CN doped Kr and Xe,
Journal of Chemical Physics 117, 8867 (2002).
T. Kiljunen, J. Eloranta, J. Ahokas, and H. Kunttu, Magnetic properties
of atomic boron in rare gas matrices. An electron paramagnetic
resonance study with ab initio
and diatomics-in-molecules molecular
dynamics analysis, Journal of
Chemical Physics 114,
K. Arve, E.A. Popov, M. Rönnholm, F. Klingstedt, J. Eloranta, K.
Eränen, D. Yu. Murzin, From a fixed bed Ag-alumina catalyst to a
modified reactor design: how to enhance the crucial
heterogeneous-homogeneous reactions in HC-SCR?, Chemical Engineering
Science 59, 5277 (2004).
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