Quantum scattering calculation of the O( 1D) + HBr reaction

Bi Yu Tang, Qian Kun Tang, Mao Du Chen, Ke Li Han, John Z.H. Zhang

Research output: Contribution to journalArticlepeer-review

Abstract

An accurate ab initio global potential energy surface was used for the three-dimensional time-dependent quantum wave packet calculation of the O( 1D)+HBr reaction. The domination of the initial state-selected reaction probabilities by resonance structures was shown by the calculations. The computation of the energy dependence of the reaction cross-section show decreasing function of the translational energy. The computation of the thermal rate constants show that they are independent on the temperature.

Original languageEnglish (US)
Pages (from-to)8537-8543
Number of pages7
JournalJournal of Chemical Physics
Volume120
Issue number18
DOIs
StatePublished - May 8 2004

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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