Comparison of Classical Simulations of the H + H2 Reaction to Accurate Quantum Mechanical State-to-State Partial Cross Sections with Total Angular Momenta J = 0–4 and to Experiment for All J

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

Research output: Contribution to journalArticlepeer-review

41 Scopus citations

Abstract

Ouantum mechanical calculations are reported for probabilities and Partial cross sections for the reaction H + p-H2(ν = 0,y = 0,2, Ere1=1.1 eV, J = 0-4) → o-H2(v' = 0, 1) + H, where v, j, and v' are initial vibrational, initial rotational, and final vibrational quantum numbers, respectively, Erel is the initial relative translational energy, and J is the conserved total angular momentum quantum number. The calculations involve three arrangements and 468–780 coupled channels, and they are converged to 0.1-1%. The corresponding quantities are also calculated by the quasiclassical trajectory method, and comparing these results provides a detailed test of the trajectory method. For most final states, the trajectory results agree with the quantal ones within a factor of 1.5 to 2, and the trajectory value for the (v = l)/(ν'= 0) branching ratio is too high by a factor of 1.6. We also report trajectory results that are converged with respect to increasing J, and the converged value of the branching ratio is found to be 2.5 times larger than experiment.

Original languageEnglish (US)
Pages (from-to)852-859
Number of pages8
JournalJournal of the American Chemical Society
Volume111
Issue number3
DOIs
StatePublished - Feb 1989

Fingerprint Dive into the research topics of 'Comparison of Classical Simulations of the H + H<sub>2</sub> Reaction to Accurate Quantum Mechanical State-to-State Partial Cross Sections with Total Angular Momenta J = 0–4 and to Experiment for All J'. Together they form a unique fingerprint.

Cite this