Converged quantum mechanical calculation of the product vibration-rotation state distribution of the H + p-H2 reaction

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

Research output: Contribution to journalArticle

94 Scopus citations

Abstract

We have calculated converged quantum mechanical state-to-state cross sections for the reaction of H with H2 at a total energy of 1.0687 eV. The calculations involve 41 total-angular-momentum/parity blocks with up to 1005 channels per block for production runs and up to 1035 channels per block for convergence checks. The converged vibrational branching ratio is in good agreement with recent experiments but the rotational distribution is not.

Original languageEnglish (US)
Pages (from-to)7035-7038
Number of pages4
JournalJournal of physical chemistry
Volume92
Issue number25
StatePublished - Dec 1 1988

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