Oscillating reactivity and resonances in the three-dimensional Cl+HCl reaction

George C Schatz

doi:10.1016/0009-2614(88)85158-3

Oscillating reactivity and resonances in the three-dimensional Cl+HCl reaction

George C Schatz

Northwestern University

Research output: Contribution to journal › Article › peer-review

51 Citations (Scopus)

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	https://doi.org/10.1016/0009-2614(88)85158-3
Publication status	Published - Oct 21 1988

ASJC Scopus subject areas

Physical and Theoretical Chemistry
Spectroscopy
Condensed Matter Physics
Atomic and Molecular Physics, and Optics
Surfaces and Interfaces

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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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