Heidelberg 1999 – wissenschaftliches Programm
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MO: Molekülphysik
MO 6: Theorie
MO 6.6: Vortrag
Dienstag, 16. März 1999, 15:30–15:45, PA2
QCT Calc. of K+HBr/DBr→KBr+H/D in 0.1≤Erel≤0.25-3.0eV — •Victor Wei-Keh WU — Victor Basic Research Laboratory e.V., Henkel-Str.11, 33602 Bielefeld, FRG.(http://www.uni-bielefeld.de/∼fkure)
QCT calculations have been done according to the experimental results of integral cross sections σ=35 and 26 Å2 for both reactions respectively. Their sato parameters are Sab/Sbc/Sac=0.16/0.22/0.20 and 0.145/0.20/0.30 respecively. σ of the further region up to 3.0 eV keeps rather unchanged. The potential barriers for both reactions are at (rab, rbc)=(3.75, 1.50)/(4.00, 1.50) Å2, wells are at (3.00, 1.75)/(2.75, 3.25) Å2 respectively. Their heights and depths are -0.0574/-0.0021 and -0.182/-0.253 eV. Their barriers are 0.138/0.0823 and 0.248/0.081 eV relative to the reactants and products respectively. Tendency of reaction dynamics as well as transformation mechanisms of K+HBr/DBr→KBr+H/D are not similar to those of Ba+HBr/CH3Br→BaBr+H/CH3. The life times of the 3-atomic intermediates are approx. 4/8 ps respectively. Approaches during K+HBr/DBr with orientations of [K-H-Br]/[K-D-Br] continue until the region of Φ7.8 Å and 5.0 Å respectively. D or H will then migrate into the relative positions of [K-Br-H]/[K-Br-D]. The migration phenomenon of both is negligible comparing with Ba+HBr (almost during the whole reaction until approaching into the region of Φ3.0 Å). The stripping phenomenon of K+HBr is more strongly than K+DBr. Because of the dobble weight of D, D shows quite more sluggish than H by changing their relative positions during the reaction. Ref. Victor W.-K. Wu, et al. CL, 309, 841 (1997)