Journal
JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY
Volume 2, Issue 4, Pages 547-551Publisher
WORLD SCIENTIFIC PUBL CO PTE LTD
DOI: 10.1142/S0219633603000732
Keywords
real wave packet; reaction; dynamics
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We have investigated the dynamics of the title reaction with the Gray and Balint-Kurti approach, which propagates real wave packets (WP) under an arccos mapping of a scaled and shifted Hamiltonian. We have considered H-2 rotational quanta j = 0 and 1 and obtained reaction probabilities using reactant coordinates and the flux analysis. We have calculated accurate reaction probabilities for total angular momentum quantum number J = 0, centrifugal-sudden probabilities for J > 0, cross sections, and the room temperature rate constant. The present cross sections are in good agreement with previous quasiclassical trajectory (QCT) results and the theoretical rate constant compares rather well with that observed. WP snapshots show that the reaction occurs via a C2v insertion mechanism, confirming previous QCT calculations.
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