Monte Carlo trajectories: Alignment of HBr rotational angular momentum as a function of scattering angle for the reaction H+Br2←HBr+Br

Normand C. Blais, Donald G. Truhlar

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Abstract

A new quasiclassical-trajectory Legendre moment method is applied to calculate the expectation values of several angular-momentum quantities as functions of scattering angle θ for the reaction H+Br2→ HBr+Br for a relative translational temperature of 2800°K. The calculated differential cross section is backward peaked. The strongest alignments found are (J′z)2/(J′)2 = 0.62 at θ = 135°, (J′z′)2/(J′)2 = 0.67 at θ = 100°, and (J′x)2/(J′) 2 = 0.63 at θ = 95°, where J′ is the magnitude of HBr rotational angular momentum, the z and z′ axes are in the directions of the initial and final relative velocities, and the x axis is perpendicular to the z axis and in the plane of the z and z′ axes. Although the average value of L′/(L′ + J′), where L′ is the orbital angular momentum of relative motion, is 0.70, the results differ from statistical-model predictions for the limiting case where L′≫J′.

Original languageEnglish (US)
Pages (from-to)1540-1546
Number of pages7
JournalThe Journal of chemical physics
Volume67
Issue number4
DOIs
StatePublished - Jan 1 1977

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