[seminar] Predavanje na IRB-u, četvrtak, 4.10.2012. u 15 sati

[Vlasta Horvatic]

Poštovani,
Obavještavamo vas da će se 4.10.2012. u 15 sati u predavaonici I krila IRB-a
održati predavanje:

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Sergei Ivanov
University of Rostock

Quantum induced effect in the spectroscopy and microsolvation of
                      protonated methane

Protonated methane is one of the most famous representatives of
fluxional (floppy) molecules. It poses a challenge to both theory
and experiment, particularly with regard to its simulation and
analysis. The infrared spectra of all isotopologues of CH5+ were
recently measured by the group of S. Schlemmer from Cologne by means
of Laser-Induced Reaction technique. The key to understanding these
complicated spectra turns out to be "quantum--induced symmetry breaking",
a genuine quantum effect that implies breaking of the classical
symmetry of H/D site occupations. In my presentation I establish
a protocol that enables reproduction of the spectra by means of
ab initio path integral techniques, followed by their full
assignment using in-house developed analysis tools.
Further it turns out that microsolvation of CH5+ by hydrogen molecules
can stop its large-amplitude motion. Different and unexpected mechanisms
for this fluxionality cessation are revealed and traced back to the
microsolvation pattern.

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Voditelji seminara IF-a
Ivica Živković i Vlasta Horvatić