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SUMMARY:The Vibrational Dynamics of the Hydrated Proton - Professor Joel B
 owman\, Emory University
DTSTART:20190306T141500Z
DTEND:20190306T151500Z
UID:TALK114637@talks.cam.ac.uk
CONTACT:Lisa Masters
DESCRIPTION:I will describe an ab initio-based potential energy surface (P
 ES) for the hydrated proton using a many-body approach\, obtained from fit
 ting tens of thousands of CCSD(T) electronic energies for the various comp
 onents of the potential.  A similar approach for the dipole moment surface
  will also be briefly described.  The talk will a general presentation des
 cribing “non-parametric” fitting strategies using permutationally inva
 riant polynomials (PIPs).  Some results from a recent paper [J. Chem. Theo
 ry Comput. 2018\, 14\, 3381−3396] will be given describing Gaussian proc
 ess regression using PIP as inputs. \n\nQuantum VSCF/VCI calculations of t
 he IR spectra of several H+(H2O)n cold clusters and comparisons with exper
 iment will be given with a focus on the “Eigen/Zundel controversy”.  T
 ime permitting\, very recent work assessing the accuracy of “TRPMD” fo
 r several spectra will be given as well as new VSCF/VCI calculations of th
 e room temperature aqueous spectrum of the hydrated proton reported by the
  Tokmakoff group.  \n
LOCATION:Department of Chemistry\, Cambridge\, Unilever lecture theatre
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