Classical-like trajectory simulations for accurate computation of quantum reactive scattering probabilities

Gérard Parlant, Yong Cheng Ou, Kisam Park, Bill Poirier

Research output: Contribution to journalArticle

12 Scopus citations

Abstract

A trajectory ensemble method is introduced that enables accurate computation of microcanonical quantum reactive scattering quantities, using a classical-like simulation scheme. Individual quantum trajectories are propagated independently, using a Newton-like ODE which treats quantum dynamical effects along the reaction coordinate exactly, and preserves the phase space volume element. The sampling of initial conditions resembles a classical microcanonical simulation, but modified so as to incorporate quantization in the perpendicular mode coordinates. The method is exact for one-dimensional or separable systems, and achieves ∼1% accuracy for the coupled multidimensional benchmark applications considered here, even in the deep tunneling regime.

Original languageEnglish
Pages (from-to)3-17
Number of pages15
JournalComputational and Theoretical Chemistry
Volume990
DOIs
StatePublished - Jun 15 2012

Keywords

  • Mixed quantum-classical
  • Phase space sampling
  • Quantum trajectory
  • Reactive scattering
  • Trajectory simulation

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