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 language | English |
|---|---|
| Pages (from-to) | 420-428 |
| Number of pages | 9 |
| Journal | Chemical Physics Letters |
| Volume | 343 |
| Issue number | 3-4 |
| DOIs | |
| Publication status | Published - Aug 3 2001 |
ASJC Scopus subject areas
- Physical and Theoretical Chemistry
- Spectroscopy
- Atomic and Molecular Physics, and Optics
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Troya, D., Lendvay, G., González, M., & Schatz, G. C. (2001). A quasiclassical trajectory study of angular and internal state distributions in H+H2O and H+D2O at ET=1.4 eV. Chemical Physics Letters, 343(3-4), 420-428. https://doi.org/10.1016/S0009-2614(01)00697-2