
Professor
Spiridoula Matsika Research Interests
Most
chemical processes follow the Born-Oppenheimer
(adiabatic) approximation, in which the
nuclei move on a single electronic potential
energy surface (PES). However there are
important processes where this approximation
breaks down. These nonadiabatic events play
an important role in essential processes
in nature such as photosynthesis, vision,
charge transfer and photochemistry. Nonadiabatic
processes are facilitated by the close proximity
of two PES and the efficiency increases
in the extreme case when two PES become
degenerate forming conical intersections.
Theoretical developments have enabled the
efficient study of conical intersections
in small systems. The focus of our group
is to extend these studies to more complicated
systems, particularly of biological interest,
in an effort to understand the underlying
mechanisms of photoinitiated nonadiabatic
processes and their potential implications. |
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Although the progress for studying conical intersections
in nonrelativistic systems is great, the same
is not true when heavy atoms are involved. In
systems where heavy atoms are present the spin-orbit
interaction and relativistic effects become important,
and they should be included in theoretical calculations
for an adequate description. Recently we have
developed algorithms to locate conical intersections
including the spin-orbit coupling perturbationally.
We plan to extend these methods and use them in
studies of transition metal complexes or systems
that contain heavy atoms.
Matsika
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