Bonn 2000 – scientific programme
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MO: Molekülphysik
MO 14: Poster I: Reaktive Stöße
MO 14.2: Poster
Wednesday, April 5, 2000, 10:30–13:00, Aula
QCT-Calculation of Bimolecular Reaction
H+N2O→OH(A2Σ)+N2(X1Σ) — •Victor Wei-Keh WU, Hiroshi OHOYAMA, and Toshio KASAI — Graduate School of Science, Osaka Univ., J-560-0043 Toyonaka, Japan
QCT calculation of H+N2O(X1Σg+)→OH(A2Σ+)+N2(X1Σg+ ) on a dressed LEPS surface, with energy barrier of 2.71 eV for the reaction with hot atom H of 2.63 eV and Erel=0.08 eV has been done for comparison with the exp. data. Sato parameters Sab, Sbc and Sac = 0.987, -0.187 and -0.15 have been obtained. 100,000 trajectories with initial distance 10 Å between two reactants, step width 4 fs and maximal impact parameter bmax=1.0 Å have been done for two sets with initial conditions for reactant molecule N2O(X1Σg+, v”=0, j”=0, 5). There has been no rot. enchancement found. Classification into two groups of trajectories for OH with high and low mean rot. temperatures (Trot=3048 and 409 K) have been rationalized. 0.5% of all tried trajectories are found to be reactive. The population ratios Nv′=1(b)/Nv′=0(b) of OH with Trot≥1000 K lay around 0.4-0.5 in the whole region, those with Trot≤1000 K keep increasing from 0.52 at b≈0.2 Å, and over 1.0 at b≥0.6 Å, having an average value ca. 0.7∼0.8. Whatever match the exp. values well. ⋆Wu is from Victor Basic Research Laboratory e.V., Bielefeld, FRG, Fax/Tel:+49-(0)521-521-3339, http://www.uni-bielefeld.de/∼fkure, with 100% Financial aids of JSPS in May.1999-Feb.2000 (No.L99536). Ref. 1. S. Tsuboi et al., Bull. Chem. Soc. Jpn. 71, 1581 (1998). 2. H. Ohoyama et al., JCP. 109, 4443 (1998).