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SUMMARY:Tunneling and Zero-Point Energy Effects in Multidimensional Hydrog
 en Transfer Reactions  - Dr Yair Litman\, Yusuf Hamied Department of Chemi
 stry\, University of Cambridge
DTSTART:20220613T130000Z
DTEND:20220613T133000Z
UID:TALK175658@talks.cam.ac.uk
CONTACT:Dr Stephen Cox
DESCRIPTION:Hydrogen transfer reactions play a prominent role in nature an
 d many technological applications. Despite appearing to be simple reaction
 s\, they constitute complex processes where nuclear quantum effects (NQE) 
 such as zero-point energy and nuclear tunneling play a decisive role even 
 at ambient temperature.  In this talk\, I will show how state-of-the-art m
 ethodologies based on the path integral formulation of quantum mechanics i
 n combination with the density functional approximation provide the unique
  possibility to theoretically address these effects in complex environment
 s. The first part the talk will focus on the porphycene molecule in the ga
 s phase and adsorbed on metallic surfaces. The porphycene molecule constit
 utes a paradigmatic example of a molecular switch and has recently receive
 d great attention due to its intriguing hydrogen dynamics [1]. I will demo
 nstrate how a correct treatment of NQE\, as well as the inclusion of multi
 dimensional anharmonic couplings are essential to obtain qualitatively cor
 rect results regarding the non-trivial temperature dependence of the hydro
 gen transfer rates and vibrational spectra [2\,3\,4]. Finally\, if time pe
 rmits\, I shall also mention some of our recent results for hydrogen diffu
 sion on metals for which non-adiabatic effects\, in addition to NQE\, migh
 t play a significant role [5\,6]. \n \n[1] J. Waluk\, Chem. Rev. 117\, 244
 7 (2017)\n\n[2] Y. Litman\, J. O. Richardson\, T. Kumagai\, and M. Rossi\,
  J. Am. Chem. Soc. 141\, 2526 (2019) \n\n[3] Y. Litman\, J. Behler\, and M
 . Rossi\, Faraday Discuss. 221\, 526 (2020) \n\n[4] Y. Litman and M. Rossi
 \, Phys. Rev. Lett. 125\, 216001 (2020)\n\n[5] Y. Litman\, E. S. Pos. C. L
 . Box\, R. Martinazzo\, R. J. Maurer\, and M. Rossi\, J. Chem. Phys. 156\,
  194106 (2022)\n\n[6] Y. Litman\, E. S. Pos. C. L. Box\, R. Martinazzo\, R
 . J. Maurer\, and M. Rossi \, J. Chem. Phys. 156\, 194107 (2022)
LOCATION:Dyson Meeting Room (Engineering) and zoom: https://zoom.us/j/9244
 7982065?pwd=RkhaYkM5VTZPZ3pYSHptUXlRSkppQT09
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