High-order symplectic integration in quasi-classical trajectory simulation: Case study for O( 1D) + H 2

Xin Zhang, Ke Li Han

Research output: Contribution to journalArticlepeer-review

152 Scopus citations

Abstract

Classical trajectory calculations for the O( 1D) + H 2 reaction system are employed to assess the effectiveness of the symplectic integrators. The sixth-order symplectic integrator has been found to be the most suitable method for the quasi-classical trajectory calculation of a long-lived complex-forming reaction system. In comparison with the traditional fourth-order Runge-Kutta initialized fourth-order Admas-Moulton-Hamming predictor-corrector integrator (RK4-AMH4), the sixth-order symplectic integrator is six times less computationally expensive and exhibits better energy conservation.

Original languageEnglish (US)
Pages (from-to)1815-1819
Number of pages5
JournalInternational Journal of Quantum Chemistry
Volume106
Issue number8
DOIs
StatePublished - Jul 1 2006

All Science Journal Classification (ASJC) codes

  • Atomic and Molecular Physics, and Optics
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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