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

^*Corresponding author for this work

Chemistry

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

17 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 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 (US)
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
State	Published - Aug 3 2001

Funding

This research was supported by NSF Grant CHE-9873892, by the Spanish Ministry of Education and Culture (M.E.C.) through the projects DGES PB98-1209-C02-01 and -02 and by the `Generalitat de Catalunya' (Autonomous Government of Catalonia) project 2000SGR 00016, by the NSF-Hungarian Scientific Research Fund-Hungarian Academy of Sciences collaboration (Grant No. 006) (GCS,GL) and by the Hungarian Scientific Research Fund Grant No. T29726 (G.L. and D.T.'s visit to Chemical Research Center of the Hungarian Academy of Sciences). The `Centre de Supercomputació i Comunicacions de Catalunya, (C 4 (CESCA/CEPBA))' is also acknowledged for computation time made available. The authors wish to thank Dr. Mark Brouard, University of Oxford, UK, for a preprint of his work. D.T. thanks the M.E.C. for a Ph.D. Studentship and to the Hungarian Academy of Sciences for his appointment as a visiting predoctoral fellow.

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

Access to Document

10.1016/S0009-2614(01)00697-2

Cite this

@article{3b6cadf48b72407b8a1d75df571c114c,

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

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.",

author = "Diego Troya and Gy{\"o}rgy Lendvay and Miguel Gonz{\'a}lez and Schatz, {George C.}",

note = "Funding Information: This research was supported by NSF Grant CHE-9873892, by the Spanish Ministry of Education and Culture (M.E.C.) through the projects DGES PB98-1209-C02-01 and -02 and by the `Generalitat de Catalunya' (Autonomous Government of Catalonia) project 2000SGR 00016, by the NSF-Hungarian Scientific Research Fund-Hungarian Academy of Sciences collaboration (Grant No. 006) (GCS,GL) and by the Hungarian Scientific Research Fund Grant No. T29726 (G.L. and D.T.'s visit to Chemical Research Center of the Hungarian Academy of Sciences). The `Centre de Supercomputaci{\'o} i Comunicacions de Catalunya, (C 4 (CESCA/CEPBA))' is also acknowledged for computation time made available. The authors wish to thank Dr. Mark Brouard, University of Oxford, UK, for a preprint of his work. D.T. thanks the M.E.C. for a Ph.D. Studentship and to the Hungarian Academy of Sciences for his appointment as a visiting predoctoral fellow.",

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AU - Troya, Diego

AU - Lendvay, György

AU - González, Miguel

AU - Schatz, George C.

N1 - Funding Information: This research was supported by NSF Grant CHE-9873892, by the Spanish Ministry of Education and Culture (M.E.C.) through the projects DGES PB98-1209-C02-01 and -02 and by the `Generalitat de Catalunya' (Autonomous Government of Catalonia) project 2000SGR 00016, by the NSF-Hungarian Scientific Research Fund-Hungarian Academy of Sciences collaboration (Grant No. 006) (GCS,GL) and by the Hungarian Scientific Research Fund Grant No. T29726 (G.L. and D.T.'s visit to Chemical Research Center of the Hungarian Academy of Sciences). The `Centre de Supercomputació i Comunicacions de Catalunya, (C 4 (CESCA/CEPBA))' is also acknowledged for computation time made available. The authors wish to thank Dr. Mark Brouard, University of Oxford, UK, for a preprint of his work. D.T. thanks the M.E.C. for a Ph.D. Studentship and to the Hungarian Academy of Sciences for his appointment as a visiting predoctoral fellow.

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N2 - 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.

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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