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SUMMARY:Wavepacket studies of the water-dimer: insights from exact quantum
  dynamics - Steve Ndengué\, Senior Lecturer\, ICTP-EAIFR. 
DTSTART:20221031T140000Z
DTEND:20221031T143000Z
UID:TALK184895@talks.cam.ac.uk
CONTACT:Dr Venkat Kapil
DESCRIPTION:Water is of fundamental importance in every aspect of daily li
 fe.  As a result\, a lot of effort has stood in the community that the stu
 dy of water complexes and clusters provides an understanding of the import
 ant features of the condensed phases.   The  study  of  many-body  interac
 tions  also  provide  an  estimate  of  the  importance  of  these interac
 tions in liquid water.  The water-dimer (H2O-H2O) which is the simplest wa
 ter cluster has been widely studied even up to a recent past\, both theore
 tically and experimentally.  While the intermolecular interaction and vibr
 ational signatures for the cluster have been very accurately described\, a
  less definite characterization of the infrared spectrum stretch region st
 ill remains.  In the past couple of years\, two seperate works were publis
 hed [1\,2] and brought back some issues related to the assignment of struc
 tures observed on the low temperature infrared spectrum of the dimer.  Wit
 h the help of ac-curate wavepacket (MCTDH) quantum dynamics simulations on
  a recent 12D Potential Energy and Dipole Moment Surfaces obtained at the 
 CCSD(T) level of theory\, we revisit the water-dimer infrared spectrum in 
 the OH-stretch region and establish the vibrational origin of all the stru
 ctures observed experimentally.  The results highlight the contribution of
  the ground vibrational and excited rotational states on the spectroscopic
  signatures and validate prior theoretical description of the system.\n\n[
 1]  B.  Zhang et al.Infrared  Spectroscopy  of  Neutral  Water  Dimer  Bas
 ed  on  a  Tunable  Vacuum Ultraviolet Free Electron Laser.J. Phys. Chem. 
 Lett.11\, 851–855 (2020).\n\n[2]  I. Leon\, R. Montero\, A. Longarte and
  J.A. Fernandez. Revisiting the Spectroscopy of Water Dimerin Jets.J. Phys
 . Chem. Lett.12\, 1316–1320 (2021).
LOCATION:https://zoom.us/j/92447982065?pwd=RkhaYkM5VTZPZ3pYSHptUXlRSkppQT0
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