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?

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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.

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Questions? Contact Susan Harding