Mainz 1997 – scientific programme

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MO: Molekülphysik

MO 9: Poster II: Spektroskopie, Stöße, Theorie

MO 9.26: Poster

Tuesday, March 4, 1997, 18:00–20:00, Poster

QCT Calculation of Sr+CH₃Br(v_i:0,j_i:0)→SrBr(v_f,j_f)+CH₃ in E_th≤E_rel≤3.0eV — •Victor Wei-Keh Wu^1,2, Ke-Li Han¹, and Guo-Zhong He¹ — ¹SKLMRD, DaLian Inst. Chem. Phys., CAS.DaLian, PRChina — ²VBR Laboratory, 33615 Bielefeld, FRG, Telefax:0049-(0)521-160395

QCT calculation on the LEPS surface with S_ab=0.145,S_bc=0.3,S_ac=-0.73 from the program CLASTR has been done with the comparison of the available exp.results^1,2. The hypersurface of Sr+CH₃Br is attractive. Under the special config.of collinear Sr-Br-CH₃ the position of the potential barrier is located at (r_ab,r_bc)≈(3.625,2.125) in Å, with the resolution (Δr_ab,Δr_bc)∼(0.125,0.125) in Å and its height 0.1170 and 0.1714eV rel.to the reactants and products respectively. The absolute value from the LEPS potential is 0.1176eV. The initial separation is 10Å. The integral step is 4fs. The RKG4 and AMH4 for the prediction and correction have been applied. 2000 trajectories have been entried for each of the reaction. The E_th is located at E_rel=0.0955eV comparing the exp.0.12¹ and 0.083eV². The reaction mechanism Migration caused the scattering angle ω of BaBr in (60^o-90^o) is predominant in the whole range of E_rel and Stripping (in ω≈25^o-35^o) is incomparable. The high vib.excitation within E_th≤E_rel≤1.0eV can be caused by the large ΔD_o^o(=0.327eV) and Migration, but not as strong as by Ba+CH₃Br./1/Q.X.XU et al.JCP,96,1896(1992) /2/D.L.Xu, Dissert. SKLMRD, Dalian, PRChina (Oct.1990) /*/Spons. by CAS, VBR & DFG.