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Time-Dependent Wave Packet Dynamics Calculations of Cross Sections for Ultracold Four-Atom Reactions.

Jiayu HuangJun ChenShu LiuDong H Zhang
Published in: The journal of physical chemistry letters (2020)
We report here the first time-dependent wave packet dynamics study for an ultracold four-atom reaction. Our calculations provide accurate integral cross sections and rate constants all the way down to the Bethe-Wigner threshold regime for the benchmark OH + H2(v = 2, j = 0) → H2O + H reaction, indicating that the time-dependent wave packet method is a powerful tool for studying ultracold four-atom reactions.
Keyphrases
  • molecular dynamics
  • electron transfer
  • density functional theory
  • molecular dynamics simulations
  • high resolution
  • monte carlo
  • mass spectrometry