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

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.

DOI: 10.1039/c0cp00850h

Cite this paper

@article{Yang2010ExactAT, title={Exact and truncated Coriolis coupling calculations for the S(1D)+HD reaction employing the ground adiabatic electronic state.}, author={Huan Yang and Keli Han and George C Schatz and Sean C. Smith and Marlies Hankel}, journal={Physical chemistry chemical physics : PCCP}, year={2010}, volume={12 39}, pages={12711-8} }