Effect of rotational excitation on state-to-state differential cross sections: D + H2 → HD + H

Meishan Zhao, Donald G. Truhlar, David W. Schwenke, Donald J. Kouri

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Abstract

The differential cross sections for D + H2(v = 0, j = 0 or 1) → HD(v′, j′) + H, where v and j are vibrational and rotational quantum numbers (without primes for precollision values and with primes for postcollision values), are calculated at five total energies in the range 0.82-1.35 eV by variational quantum dynamics with the most accurate available potential energy surface. Results are compared to previous calculations on a similar potential energy surface for the ground initial state, and the effect of rotational excitation on converged differential cross sections is illustrated for the first time. The effect of rotational excitation on the angular distribution is substantial, and it is much larger than the effect of rotational excitation on integral cross sections or than the difference between results obtained for the two most accurate available potential energy surfaces.

Original languageEnglish (US)
Pages (from-to)7074-7090
Number of pages17
JournalJournal of physical chemistry
Volume94
Issue number18
StatePublished - Dec 1 1990

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