Reduced dimensionality diatom--diatom reactive scattering: Application to a model H sub 2 +A sub 2 r arrow H+HA sub 2 reaction
- 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), Vol. 92:2; ISSN 0021-9606
- Country of Publication:
- United States
- Language:
- English
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PHYSICAL AND ANALYTICAL CHEMISTRY
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