How to observe the elusive resonances in H or D + H2 → H2 or HD + H reactive scattering

William H. Miller, John Zhang

Research output: Contribution to journalArticle

Abstract

Short-lived collision complexes in H or D + H2 (v = j = 0) → H2 or HD (v′, j′) + H reactive scattering give rise to broad resonance structure. Though this structure is not observable in the energy dependence of the integral cross section, it is readily seen in the energy dependence in the differential cross section σ(θ,E), as a peak along a line in the E-θ plane. The equation of this resonance line is E = Er(J(θ)), where Er(J) is the resonance energy as a function of total angular momentum J (i.e., the rotational quantum number of the complex) and J(θ) is the inverse function of θ(J), the effective classical deflection function for the transition. Observation of this resonance structure requires cross sections to individual final (v′, j′) states; it is quenched by summing over j′. It is even more enhanced in cross sections to specific final m′ states with m′ ≠ 0. (m′ is the helicity of the final state, the projection of the final diatomic molecule rotational angular momentum onto the final relative translational velocity vector.) The results reported are all from rigorous three-dimensional quantum mechanical reactive scattering calculations for these cross sections.

Original languageEnglish (US)
Pages (from-to)12-19
Number of pages8
JournalJournal of Physical Chemistry
Volume95
Issue number1
StatePublished - 1991

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Scattering
Angular momentum
cross sections
scattering
angular momentum
diatomic molecules
resonance lines
quantum numbers
energy
deflection
Molecules
projection
collisions

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

Cite this

How to observe the elusive resonances in H or D + H2 → H2 or HD + H reactive scattering. / Miller, William H.; Zhang, John.

In: Journal of Physical Chemistry, Vol. 95, No. 1, 1991, p. 12-19.

Research output: Contribution to journalArticle

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