Literature DB >> 20737083

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

Huan Yang1, Keli Han, George C Schatz, Sean C Smith, Marlies Hankel.   

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.

Entities:  

Year:  2010        PMID: 20737083     DOI: 10.1039/c0cp00850h

Source DB:  PubMed          Journal:  Phys Chem Chem Phys        ISSN: 1463-9076            Impact factor:   3.676


  2 in total

1.  A new potential energy surface for the H2S system and dynamics study on the S((1)D) + H2(X(1)Σg(+)) reaction.

Authors:  Jiuchuang Yuan; Di He; Maodu Chen
Journal:  Sci Rep       Date:  2015-10-05       Impact factor: 4.379

2.  Quantum dynamics studies of isotope effects in the Mg+(3p) + HD → MgH+/MgD+ + D/H insertion reaction.

Authors:  Ye Mao; Jiuchuang Yuan; Zijiang Yang; Maodu Chen
Journal:  Sci Rep       Date:  2020-02-25       Impact factor: 4.379

  2 in total

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