[seminar] Zajednicki kolokvij FO & IF , Cvitaš

[hbuljan at phy.hr]

Poštovani kolege,

Podsjećam na današnje predavanje kolege Cvitaša,

Srdačan pozdrav
Hrvoje Buljan

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ZAJEDNIČKI KOLOKVIJ
FIZIČKOG ODSJEKA PMF-a I INSTITUTA ZA FIZIKU
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Mjesto:  Institut za fiziku, Bijenička cesta 46,
         predavaonica u zgradi Mladen Paić

Vrijeme:  četvrtak, 10. lipnja 2010, u 15:00 sati

      Quantum wave packet method for 4-atom
        reactions: AB + CD R ABC + D

           dr. sc. Marko Cvitaš

Sidney Sussex College, University of Cambridge, UK
   E-mail: mtc34 at cam.ac.uk

      Understanding dynamics of collisions at molecular level is the key
to understanding reactivity. Theoretical treatment of molecular
collisions relies on the calculation of the nuclear interaction
potential and the motion of nuclei, governed by their electron
clouds.

      Exact quantum-mechanical treatments of nuclear motion on ab initio
potentials have recently yielded remarkable agreements between
theory and experiment for smallest 3-atom systems. Motivated by this
success, we have been developing an exact time-dependent method for
treating nuclear motion in 4-atom systems.

      I will present the challenges we face in those calculations, such as
exponential scaling and the notorious "coordinate problem", and how
we deal with them in our methodology. I will describe our recent
work in which we test the method on the H2 + OH R H2O + H reaction
and the progress towards an ab initio calculation of the fully
resolved angular product distributions in this 6-dimensional quantum
system.

      http://www.sid.cam.ac.uk/people/person.html?crsid=mtc34

      voditelji seminara  B. Horvatić i M. Kralj (IF), H. Buljan (FO)

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