Integral and differential cross sections for the S(1D)+HD reaction employing the ground adiabatic electronic state.
We present converged quantum mechanical calculations for the title reaction employing a time-dependent wavepacket method. We obtained integral and differential cross sections over an energy range from 0.23 to 0.35 eV total energy as well as product state distributions for both product channels. The excitation functions decrease with energy and point to statistical dynamics as do the cold vibrational distributions and highly inverted rotational distributions. The differential cross sections oscillate strongly with energy for both product channels. Our differential cross sections for both product channels at 2.5 kcal/mol, one of the experimental energies, compare well to the experimental results. The quantum results obtained in this study are similar to what has been found employing QCT methods, implying that the differences between the experimental and theoretical results are due to the potential energy surface or non-adiabatic effects rather than due to quantum effects or the methods employed.
Yang
H
H
State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023, China.
Han
K-L
KL
Schatz
G C
GC
Lee
S-H
SH
Liu
K
K
Smith
S C
SC
Hankel
M
M
D003903:Deuterium / Q000737:chemistry*; D004583:Electrons; D006859:Hydrogen / Q000737:chemistry*; D008956:Models, Chemical; D011789:Quantum Theory; D013455:Sulfur / Q000737:chemistry*; D013816:Thermodynamics
D013455:Sulfur; D006859:Hydrogen; D003903:Deuterium