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?

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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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