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SUMMARY:Creating chemical-reaction movies based on automated modeling - Dr
 . Dóra Papp\, University of Szeged
DTSTART:20240212T140000Z
DTEND:20240212T143000Z
UID:TALK212125@talks.cam.ac.uk
CONTACT:Eszter Varga-Umbrich
DESCRIPTION:We study the dynamics of chemical reactions within the quasi-c
 lassical trajectory (QCT) approach using full-dimensional ab initio analyt
 ical potential energy surfaces (PESs). For automated PES development\, we 
 apply our in-house program system\, Robosurfer\, and a permutationally-inv
 ariant polynomial fitting procedure. My recent research involves exploring
  the dynamics of halogen atom + ethane reactive systems\, as well as the c
 entral-atom effect in ion-molecule reactions by investigating their nitrog
 en- and phosphorus-centered representatives. From QCT simulations we extra
 ct reaction probabilities\, integral cross sections\, and scattering-angle
  distributions\, while also monitoring the post-reaction energy flow. Reac
 tion mechanisms can be thoroughly inspected as atomic-level movies based o
 n our numerical results obtained from millions of trajectories. We can con
 trol chemical reactivity by applying vibrational\, rotational or translati
 onal excitation to the reactants\, and the effect of isotope substitution 
 can also be modeled. We have solved a 25-year-old contradiction regarding 
 the rotational-state distribution of the HCl product in the Cl + C2H6 reac
 tion\, where we finally have obtained excellent agreement with experiment.
  In the bimolecular nucleophilic substitution (SN2) process at nitrogen ce
 nter we have identified a novel multi-inversional reaction mechanism\, whi
 ch undermines stereoselectivity\, a key feature at carbon center. Our QCT 
 results\, supplemented with reduced-dimensional quantum dynamics calculati
 ons have supported the experimental detection of a dynamic isotope effect 
 in the F─ + CH3I SN2 reaction. For the weakly-bound complexes of methane
  with F− and Ar we have developed highly-accurate PESs that are utilized
  in spectroscopic calculations.
LOCATION:Zoom link: https://zoom.us/j/92447982065?pwd=RkhaYkM5VTZPZ3pYSHpt
 UXlRSkppQT09
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