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University of Cambridge > Talks.cam > Theoretical Chemistry > Quantum nuclear effects on the dynamics and spectroscopy of large molecules in the gas phase. Are they really important?
Quantum nuclear effects on the dynamics and spectroscopy of large molecules in the gas phase. Are they really important?Add to your list(s) Download to your calendar using vCal
If you have a question about this talk, please contact Susan Harding. Vibrational delocalization in molecular systems is best manifested in weakly-bound compounds or at low temperatures, with helium droplets as a prominent example. The role of quantum nuclear effects can be theoretically captured using path-integral simulation techniques that are particularly suitable in large-size systems, and in this talk we will illustrate some applications of path-integral molecular dynamics techniques in vibrational spectroscopy. Quantum free energies along reaction coordinates have also been calculated for neon clusters using equilibrium and out-of-equilibrium techniques, with illustration on the structural transition in the 38-atom cluster and on the Coulomb dissociation of doubly-charged clusters. This talk is part of the Theoretical Chemistry series. This talk is included in these lists:
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