TY - JOUR
T1 - Oscillating reactivity and resonances in the three-dimensional Cl+HCl reaction
AU - Schatz, George C.
N1 - Funding Information:
This researchw as supportedb y the Chemical Sciences Division of the Office of Basic Energy Sciences,U S Departmento f Energyu nder Contract W-31-109-ENG-38, and by NSF Grant CHE-8715581. Computations were done at the National Magnetic Fusion EnergyC omputer Center and at the National Resourcef or SupercomputerA pplications (NCSA).
PY - 1988/10/21
Y1 - 1988/10/21
N2 - A hyperspherical reactive scattering program is used to calculate J = 0 reaction probabilities for Cl + HCl. The results for a "tight bend" LEPS potential surface show oscillating reactivity and at least one narrow resonance (perhaps three), while results for a "loose bend" LEPS potential show no oscillating reactivity, and several broad peaks that correlate with rotationally adiabatic thresholds. Narrow resonance-like structure is also observed on the "loose bend' surface, with energies and widths that are similar to those on the "tight bend" surface.
AB - A hyperspherical reactive scattering program is used to calculate J = 0 reaction probabilities for Cl + HCl. The results for a "tight bend" LEPS potential surface show oscillating reactivity and at least one narrow resonance (perhaps three), while results for a "loose bend" LEPS potential show no oscillating reactivity, and several broad peaks that correlate with rotationally adiabatic thresholds. Narrow resonance-like structure is also observed on the "loose bend' surface, with energies and widths that are similar to those on the "tight bend" surface.
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U2 - 10.1016/0009-2614(88)85158-3
DO - 10.1016/0009-2614(88)85158-3
M3 - Article
AN - SCOPUS:5544250791
VL - 151
SP - 409
EP - 414
JO - Chemical Physics Letters
JF - Chemical Physics Letters
SN - 0009-2614
IS - 4-5
ER -