Comparison of quasiclassical trajectory calculations to accurate quantum mechanics for state-to-state partial cross sections at low total angular momentum for the reaction D+H2 → HD+H

Normand C. Blais, Meishan Zhao, Mirjana Mladenovic, Donald G Truhlar, David W. Schwenke, Yan Sun, Donald J. Kouri

Research output: Contribution to journalArticlepeer-review

29 Scopus citations

Abstract

We compare the results of classical simulations to accurate quantum studies for the reaction D + H2 (v = 0, j = 1) → HD (v′, j′) + H (where v and v′ are vibrational quantum numbers and j and j′ are rotational quantum numbers) on a double many-body expansion (DMBE) potential energy surface. The quantal results presented here are converged to three significant figures. We consider orbital angular momenta 0 and 1 and total angular momenta 0-2. The total energies considered, Etot = 0.983-1.333 eV, correspond to relative translational energy Erel = 0.70-1.05 eV for the v = 0, j = 1 vibrational-rotational state. For J = 1 and odd parity, the number of channels included is up to 453 and the number of open channels is up to 177. For J = 2 and even parity, the number of channels is 630 and of open channels is 147.

Original languageEnglish (US)
Pages (from-to)1038-1042
Number of pages5
JournalThe Journal of Chemical Physics
Volume91
Issue number2
DOIs
StatePublished - Jan 1 1989

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