### Abstract

Short-lived collision complexes in H or D + H_{2} (v = j = 0) → H_{2} 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 = E_{r}(J(θ)), where E_{r}(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 language | English (US) |
---|---|

Pages (from-to) | 12-19 |

Number of pages | 8 |

Journal | Journal of Physical Chemistry |

Volume | 95 |

Issue number | 1 |

State | Published - 1991 |

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### ASJC Scopus subject areas

- Physical and Theoretical Chemistry

### Cite this

*Journal of Physical Chemistry*,

*95*(1), 12-19.

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

Research output: Contribution to journal › Article

*Journal of Physical Chemistry*, vol. 95, no. 1, pp. 12-19.

}

TY - JOUR

T1 - How to observe the elusive resonances in H or D + H2 → H2 or HD + H reactive scattering

AU - Miller, William H.

AU - Zhang, John

PY - 1991

Y1 - 1991

N2 - 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.

AB - 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.

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UR - http://www.scopus.com/inward/citedby.url?scp=0002963674&partnerID=8YFLogxK

M3 - Article

AN - SCOPUS:0002963674

VL - 95

SP - 12

EP - 19

JO - Journal of Physical Chemistry

JF - Journal of Physical Chemistry

SN - 0022-3654

IS - 1

ER -