Reduced dimensionality diatom--diatom reactive scattering: Application to a model H sub 2 +A sub 2 r arrow H+HA sub 2 reaction

Journal Article · Mon Jan 15 04:00:00 EST 1990 · Journal of Chemical Physics; (USA)

DOI:https://doi.org/10.1063/1.458164· OSTI ID:7188330

Sun, Q; Bowman, J M ^[1]

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1. Department of Chemistry, Emory University, Atlanta, Georgia 30322 (US)

We apply a recently formulated quantum theory of diatom--diatom reactions (Q. Sun and J. M. Bowman, Int. J. Quant. Chem., Quant. Chem. Symp. {bold 23}, 9 (1989)) to a model collinear H{sub 2}+A{sub 2}{r arrow}H+HA{sub 2} reaction, where A has the mass of a hydrogen atom. The theory assumes one diatom bond is nonreactive, and the reactive scattering Hamiltonian is written in terms of hyperspherical and cylindrical coordinates. The potential-energy surface used is the PK2 H+H{sub 2} surface augmented by a harmonic degree of freedom describing the nonreactive A{sub 2}. Details of the formulation and solution of the coupled-channel equations are given, along with convergence tests, and a discussion of the new state-to-state transition probabilities. In particular, the partial quenching of the well-known collinear H+H{sub 2} resonances is noted.

• DOE Contract Number: FG05-86ER13568
• OSTI ID: 7188330
• Journal Information: Journal of Chemical Physics; (USA), Journal Name: Journal of Chemical Physics; (USA) Vol. 92:2; ISSN JCPSA; ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
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74 ATOMIC AND MOLECULAR PHYSICS
CHEMICAL REACTIONS
COLLISIONS
COUPLED CHANNEL THEORY
ELEMENTS
ENERGY
ENERGY-LEVEL TRANSITIONS
HYDROGEN
MECHANICS
MOLECULE COLLISIONS
MOLECULE-MOLECULE COLLISIONS
NONMETALS
POTENTIAL ENERGY
QUANTUM MECHANICS