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MO: Molekülphysik

MO 5: Theorie I

MO 5.6: Vortrag

Montag, 3. März 1997, 17:15–17:30, P7

QCTCalculation of Ba+HBr(v_i:0,j_i:0-20)→BaBr(v_f,j_f)+H in 0.01≤E_rel≤3.0eV — •Victor Wei-Keh Wu¹, Ke-Li Han², and Guo-Zhong He² — ¹VBR Laboratory, Bielefeld, FRG, Telefax: 0049-(0)521-160395 — ²SKLMRD, DaLian Inst. Chem. Phys. CAS, DaLian, PRChina

QCTcalculation on the LEPS surface with S_ab=0.15,S_bc=0.1,S_ac=0.6 has been done with the comparison of the available exp.results of Wu, Siegel and Schultz. The hypersurface of Ba+HBr is attractive. Under the config.of collinear Ba-Br-H the position of the potential barrier is located at (r_ab,r_bc)≈(3.50,1.375) in Å, with the resolut.(Δr_ab,Δr_bc)=(0.125,0.125) in Å, and the height equal to 0.0569 and 0.1049eV relative to the reactants and products respectively. The absolute value from the LEPS potential is 0.0786eV. The initial separation is 10Å. The integral step is 4fs. The RKG4 and AMH4 for the prediction and correction have been applied.1000 trajectories have been entried for each, from which the stat.error lies under 10%.E_th is at≤0.01eV.In the plot of Nr(b|E_rel)-b-E_rel (Nr=reactive trajectories of total) by j_f=0: b_max=0Å/E_rel=0.01eV, 3.286Å/3.0 eV, by j_f=20: b_max=3.55Å/E_rel=0.01eV, 3.286Å/3.0eV, max. lies at b_max= 4.025Å/E_rel=0.1eV. The general assumption that HBr(j_f≤5) is well acceptable in the exp. with supersonic beams. The reaction can be explained with Migration over all E_rel with BaBr scattered in 60^o-85^o and Stripping as a smaller part within 0.05-1eV./*/Sponsored by CAS,VBR,DFG.