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SUMMARY:Semiclassical Investigation of Nuclear Quantum Effects in Chemical
  Kinetics and Vibrational Spectroscopy
DTSTART:20231220T170000
DTEND:20231220T180000
DTSTAMP:20261001T181726Z
UID:620814e86adc0bfff1780d0a669e992e6fe0507c3cfc2333d674aec6
CATEGORIES:Conferences - Seminars
DESCRIPTION:Dr. Chiara Aieta\nChiara Aieta1\n1Dipartimento di Chimica\, Un
 iversità degli Studi di Milano\, via C. Golgi 19\, 20133 Milano\, Italy.\
 n\nNuclear Quantum Effects (NQE) manifest in chemistry in both kinetics an
 d spectroscopy fields. Accounting for the Zero Point Energy (ZPE) and tunn
 eling phenomena can explain unexpected experimental observations of reacti
 on rate constants.[1] Also\, in spectroscopy\, some spectral features\, su
 ch as signal splittings or shifts\, are due to tunneling phenomena or quan
 tum delocalization (or localization)\, which cause the system to sample th
 e potential energy surface in a non-classical way.[2] Rigorous but at the 
 same time\, affordable methods to include NQE in atomistic simulations mus
 t be developed to predict and explain experimental quantum mechanical hall
 marks. This talk will describe semiclassical approaches for kinetics and s
 pectroscopic applications. Specifically\, the Semiclassical Transition Sta
 te Theory (SCTST) can include tunneling and ZPE effects at a higher level 
 of theory than widespread tunneling corrections for classical TST rate cal
 culations.[3] Then\, the Semiclassical Initial Value Representation Molecu
 lar Dynamics (SC-IVR-MD) can predict accurate vibrational spectra and even
  reproduce vibrational quantum eigenfunctions.[4] Thus\, the SC-IVR-MD tec
 hnique can reproduce the quantum mechanical sampling of the potential ener
 gy surface\, fixing purely classical MD vibrational spectroscopy pitfalls.
 [5]\n\n[1]J. Meisner\, J. Kästner Angew. Chem. Int. Ed. 55\, 5400 (2016).
 \n[2]P. Schreiner Trends in Chemistry 2\, 980 (2020).\n[3]F. Gabas\, G. Di
  Liberto\, R. Conte\, M. Ceotto Chem. Sci. 9\, 7894 (2018).\n[4]R. Conte\,
  A. Aspuru-Guzik\, M. Ceotto J. Phys. Chem. Lett. 4\, 3407 (2013).\n[5]W. 
 Miller\, R. Hernandez\, N. Handy\, D. Jayatilaka\, A. Willetts Chem. Phys.
  Lett. 172\, 62 (1990).\n[6]C. Aieta\, F. Gabas\, M. Ceotto J. Phys. Chem.
  A 120\, 4853 (2016).\n[7]C. Aieta\, F. Gabas\, M. Ceotto J. Chem. Theory 
 Comput. 15\, 2142 (2019).\n[8]G. Mandelli\, C. Aieta\, M. Ceotto J. Chem. 
 Theory Comput. 18\, 623 (2022).\n[9]C. Aieta\, M. Micciarelli\, G. Bertain
 a\, M. Ceotto Nat. Commun. 11\, 4348 (2020).\n[10]C. Aieta\, G. Bertaina\,
  M. Micciarelli\, M. Ceotto J. Chem. Phys. 153\, 214117  (2020).\n[11]R. 
 Conte\, C. Aieta\, G. Botti\, M. Cazzaniga\, M. Gandolfi\, C. Lanzi\, G. M
 andelli\, D. Moscato\, M. Ceotto Theor. Chem. Acc. 142\, 53 (2023).
LOCATION:BCH 3118 https://plan.epfl.ch/?room==BCH%203118
STATUS:CANCELLED
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