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

doi:10.1016/S0009-2614(01)00697-2

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

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

Northwestern University

Research output: Contribution to journal › Article › peer-review

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 E_T=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	https://doi.org/10.1016/S0009-2614(01)00697-2
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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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.",

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AU - Troya, Diego

AU - Lendvay, György

AU - González, Miguel

AU - Schatz, George C

PY - 2001/8/3

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AB - 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.

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