Bereiche | Tage | Auswahl | Suche | Aktualisierungen | Downloads | Hilfe
MO: Fachverband Molekülphysik
MO 5: Collisions, Energy Transfer
MO 5.5: Vortrag
Montag, 14. März 2011, 15:30–15:45, MER 02
Mass Effect during the Reaction O(3P)+HD→OH+D and OD+H — •Victor Wei-Keh Wu1,2 and Fumi Kure2 — 1Department of Chemical and Materials Engineering, National Kaohsiung University of Applied Sciences, 80782 Kaohsiung City, Taiwan — 2Victor Basic Research Laboratory e. V. Gadderbaumer-Str. 22, D-33602 Bielefeld, Germany
Calculation of O(3P) + HD→OH + D and OD + H at Erel = 0.2 - 1.0 eV on the lowest electronic PES 1 3A" of Kuppermann [(J. Chem. Phys. A 104, 2308 (2000)] with QCT-PDDCS code has been completed. The reaction threshold for OH molecule (0.4 eV) is located slightly lower than that for OD (0.5 eV). Both profiles of the reaction cross sections dependent upon Erel keep increasing from the threshold energies to 1.0 eV. Curve of branching ratios σ(OD)/σ(OH) shows a maximum of 5.8651 at Erel = 0.6 eV. It runs asymptotically to approx. 2.5 in the region of Erel = 0.8 - 1.0 eV. The value p2⟨ k · j⟩ of OD shows stronger alignment than OH. The results prefer the isotopic reaction of O(3P) + HD→OD + H comparing with several available theoretical results of Broida et al. in 1984, and Sultanov et al. in 2004. Production of nascent molecule OD prefers linear arrangement or interaction of [O-D-H] in the reaction of O(3P) + HD→OD + H. Provision of QCT-PDDCS code by K.-L. Han, Group 1101 of DICP, CAS, and financial aids by his group and VBR in Bielefeld, Germany are acknowledged. Ref. V. W.-K. Wu, Chin. J. Chem. Phys. 23, 149 (2010); J. Mol. Struct. 983, 1 (2010).