A quasiclassical trajectory study of angular and internal state distributions in H+H2O and H+D2O at ET=1.4 eV

Diego Troya*, György Lendvay, Miguel González, George C. Schatz

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

16 Scopus citations

Abstract

We present angular and product state distributions for the title reactions based on quasiclassical trajectory calculations and employing the Wu et al. (WSLFH) potential energy surface. At ET=1.4 eV, the angular and OH rovibrational distributions accurately describe recent experiments, improving upon previous results based on the Ochoa and Clary (OC) surface that show higher rotational excitation. Results for OD are similar, though somewhat less quantitative in the case of the OD(N=1) state specific angular distribution. Both isotopes show a backward shift in the angular distribution with increasing OH(OD) rotational excitation. Agreement with experiments is also observed for the OH rotational alignment coefficient.

Original languageEnglish (US)
Pages (from-to)420-428
Number of pages9
JournalChemical Physics Letters
Volume343
Issue number3-4
DOIs
StatePublished - Aug 3 2001

ASJC Scopus subject areas

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

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