Abstract
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.
| Original language | English |
|---|---|
| Pages (from-to) | 409-414 |
| Number of pages | 6 |
| Journal | Chemical Physics Letters |
| Volume | 151 |
| Issue number | 4-5 |
| DOIs | |
| Publication status | Published - Oct 21 1988 |
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ASJC Scopus subject areas
- Physical and Theoretical Chemistry
- Spectroscopy
- Condensed Matter Physics
- Atomic and Molecular Physics, and Optics
- Surfaces and Interfaces
Cite this
Oscillating reactivity and resonances in the three-dimensional Cl+HCl reaction. / Schatz, George C.
In: Chemical Physics Letters, Vol. 151, No. 4-5, 21.10.1988, p. 409-414.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - Oscillating reactivity and resonances in the three-dimensional Cl+HCl reaction
AU - Schatz, George C
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.
UR - http://www.scopus.com/inward/record.url?scp=5544250791&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=5544250791&partnerID=8YFLogxK
U2 - 10.1016/0009-2614(88)85158-3
DO - 10.1016/0009-2614(88)85158-3
M3 - Article
VL - 151
SP - 409
EP - 414
JO - Chemical Physics Letters
JF - Chemical Physics Letters
SN - 0009-2614
IS - 4-5
ER -