Quantized transition-state structure in the cumulative reaction probabilities for the Cl + HCl, I + HI, and I + di reactions Article

Chatfield, DC, Friedman, RS, Lynch, GC et al. (1992). Quantized transition-state structure in the cumulative reaction probabilities for the Cl + HCl, I + HI, and I + di reactions . JOURNAL OF PHYSICAL CHEMISTRY, 96(1), 57-63. 10.1021/j100180a015

cited authors

  • Chatfield, DC; Friedman, RS; Lynch, GC; Truhlar, DG

authors

abstract

  • The cumulative reaction probabilities of Schatz for Cl + HCl, I + HI, and I + DI are analyzed by averaging them over an energy interval wider than the trapped state and rotational threshold structures and narrower than the quantized transition-state spacings. This analysis shows that the total reactivity is dominated by short-time dynamics in these cases and clearly reveals quantized transition-state structure underlying the other features. In all three cases we present a spectroscopic fit to the transition-state spectrum, and we compare the spectroscopic constants to those extracted from a variational transition-state theory analysis based on the adiabatic theory of reactions. © 1992 American Chemical Society.

publication date

  • January 1, 1992

published in

Digital Object Identifier (DOI)

start page

  • 57

end page

  • 63

volume

  • 96

issue

  • 1