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Mainz 1997 – wissenschaftliches Programm

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MO: Molekülphysik

MO 9: Poster II: Spektroskopie, Stöße, Theorie

MO 9.26: Poster

Dienstag, 4. März 1997, 18:00–20:00, Poster

QCT Calculation of Sr+CH3Br(vi:0,ji:0)SrBr(vf,jf)+CH3 in EthErel3.0eV — •Victor Wei-Keh Wu1,2, Ke-Li Han1, and Guo-Zhong He11SKLMRD, DaLian Inst. Chem. Phys., CAS.DaLian, PRChina — 2VBR Laboratory, 33615 Bielefeld, FRG, Telefax:0049-(0)521-160395

QCT calculation on the LEPS surface with Sab=0.145,Sbc=0.3,Sac=-0.73 from the program CLASTR has been done with the comparison of the available exp.results1,2. 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 (rab,rbc)≈(3.625,2.125) in Å, with the resolution (Δrab,Δrbc)∼(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 Eth is located at Erel=0.0955eV comparing the exp.0.121 and 0.083eV2. The reaction mechanism Migration caused the scattering angle ω of BaBr in (60o-90o) is predominant in the whole range of Erel and Stripping (in ω≈25o-35o) is incomparable. The high vib.excitation within Eth≤Erel≤1.0eV can be caused by the large ΔDoo(=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.

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