The nature and role of quantized transition states in the accurate quantum dynamics of the reaction O+H2→OH+H Article

Chatfield, DC, Friedman, RS, Lynch, GC et al. (1993). The nature and role of quantized transition states in the accurate quantum dynamics of the reaction O+H2→OH+H . JOURNAL OF CHEMICAL PHYSICS, 98(1), 342-362. 10.1063/1.464627

cited authors

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

authors

abstract

  • Accurate quantum mechanical dynamics calculations are reported for the reaction probabilities of O(3P)+H2→OH+H with zero total angular momentum on a single potential energy surface. The results show that the reactive flux is gated by quantized transition states up to the highest energy studied, which corresponds to a total energy of 1.90 eV. The quantized transition states are assigned and compared to vibrationally adiabatic barrier maxima; their widths and transmission coefficients are determined; and they are classified as variational, supernumerary of the first kind, and supernumerary of the second kind. Their effects on state-selected and state-to-state reactivity are discussed in detail. © 1993 American Institute of Physics.

publication date

  • January 1, 1993

published in

Digital Object Identifier (DOI)

start page

  • 342

end page

  • 362

volume

  • 98

issue

  • 1