Exact and truncated Coriolis coupling calculations for the S( 1D)+HD reaction employing the ground adiabatic electronic state

Huan Yang, Keli Han, George C Schatz, Sean C. Smith, Marlies Hankel

Research output: Contribution to journalArticle

21 Citations (Scopus)

Abstract

We present exact quantum differential cross sections and exact and estimated integral cross sections and branching ratios for the title reaction. We employ a time-dependent wavepacket method as implemented in the DIFFREALWAVE code including all Coriolis couplings and also an adapted DIFFREALWAVE code where the helicity quantum number and with this the Coriolis couplings have been truncated. Our exact differential cross sections at 0.453 eV total energy, one of the experimental energies, show good agreement with the experimental results for one of the product channels. While the truncated calculation present a significant reduction in the computational effort needed they overestimate the exact integral cross sections.

Original languageEnglish
Pages (from-to)12711-12718
Number of pages8
JournalPhysical Chemistry Chemical Physics
Volume12
Issue number39
DOIs
Publication statusPublished - Oct 21 2010

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Electronic states
cross sections
electronics
quantum numbers
energy
products

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Physics and Astronomy(all)

Cite this

Exact and truncated Coriolis coupling calculations for the S( 1D)+HD reaction employing the ground adiabatic electronic state. / Yang, Huan; Han, Keli; Schatz, George C; Smith, Sean C.; Hankel, Marlies.

In: Physical Chemistry Chemical Physics, Vol. 12, No. 39, 21.10.2010, p. 12711-12718.

Research output: Contribution to journalArticle

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