TY - JOUR
T1 - A quasiclassical trajectory study of angular and internal state distributions in H+H2O and H+D2O at ET=1.4 eV
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.
PY - 2001/8/3
Y1 - 2001/8/3
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.
UR - http://www.scopus.com/inward/record.url?scp=0000562290&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=0000562290&partnerID=8YFLogxK
U2 - 10.1016/S0009-2614(01)00697-2
DO - 10.1016/S0009-2614(01)00697-2
M3 - Article
AN - SCOPUS:0000562290
VL - 343
SP - 420
EP - 428
JO - Chemical Physics Letters
JF - Chemical Physics Letters
SN - 0009-2614
IS - 3-4
ER -