Quantum trajectory calculations for bipolar wavepacket dynamics in one dimension: Synthetic single-wavepacket propagation

Kisam Park, Bill Poirier

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10 Scopus citations

Abstract

In a previous paper [Park K, Poirier B, Parlant G, J Chem Phys 129:194112, 2008], a synthetic quantum trajectory method (QTM) was successfully implemented for wave-packet dynamics in a one-dimensional (1D) symmetric Eckart barrier system, utilizing a "double-wavepacket" version of the bipolar decomposition, ψ = ψ+ + ψ- = (ψ1+ + ψ2+) + (ψ1- + ψ2-), to avoid a technical difficulty involving negligible initial ψ- density. In this paper, we develop a new synthetic algorithm which overcomes this difficulty directly, utilizing the original "single-wavepacket" version of the bipolar decomposition, ψ =ψ+ + ψ-, and also show that the initial propagation of ψ- is mainly governed by probability transfer from ψ+, rather than by the given initial conditions for ψ-. The new algorithm makes it possible to apply the synthetic bipolar QTM to asymptotically asymmetric as well as symmetric potential systems. Successful application results for both symmetric and asymmetric Eckart barrier systems in 1D are presented.

Original languageEnglish
Pages (from-to)711-734
Number of pages24
JournalJournal of Theoretical and Computational Chemistry
Volume9
Issue number4
DOIs
StatePublished - Aug 2010

Keywords

  • Quantum trajectory methods
  • reactive scattering
  • wavepacket dynamics

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