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

Research output: Contribution to journalArticle

16 Citations (Scopus)

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
Pages (from-to)420-428
Number of pages9
JournalChemical Physics Letters
Volume343
Issue number3-4
DOIs
Publication statusPublished - Aug 3 2001

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Angular distribution
angular distribution
Trajectories
trajectories
Potential energy surfaces
Isotopes
excitation
isotopes
Experiments
potential energy
alignment
shift
coefficients
products

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Spectroscopy
  • Atomic and Molecular Physics, and Optics

Cite this

A quasiclassical trajectory study of angular and internal state distributions in H+H2O and H+D2O at ET=1.4 eV. / Troya, Diego; Lendvay, György; González, Miguel; Schatz, George C.

In: Chemical Physics Letters, Vol. 343, No. 3-4, 03.08.2001, p. 420-428.

Research output: Contribution to journalArticle

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