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SUMMARY:Quantum nuclear effects on the dynamics and spectroscopy of large 
 molecules in the gas phase. Are they really important? - Dr Florent Calvo\
 , University of Lyon
DTSTART:20110316T141500Z
DTEND:20110316T151500Z
UID:TALK29304@talks.cam.ac.uk
CONTACT:Susan Harding
DESCRIPTION:Vibrational delocalization in molecular systems is best manife
 sted in\n\nweakly-bound compounds or at low temperatures\, with helium dro
 plets\n\nas a prominent example. The role of quantum nuclear effects can b
 e\n\ntheoretically captured using path-integral simulation techniques\n\nt
 hat are particularly suitable in large-size systems\, and in this\n\ntalk 
 we will illustrate some applications of path-integral molecular\n\ndynamic
 s techniques in vibrational spectroscopy. Quantum free energies\n\nalong r
 eaction coordinates have also been calculated for neon clusters\n\nusing e
 quilibrium and out-of-equilibrium techniques\, with illustration\n\non the
  structural transition in the 38-atom cluster and on the Coulomb\n\ndissoc
 iation of doubly-charged clusters.\n\n\n\n
LOCATION:Unilever Lecture Theatre\, Unilever Centre\, Department of Chemis
 try
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