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MO: Fachverband Molekülphysik

MO 17: Stossprozesse, Energietransfer 2

MO 17.5: Vortrag

Mittwoch, 4. März 2009, 17:30–17:45, VMP 6 HS-G

QCT calculation for Sr+CH₃Br/CH₃I→SrBr/SrI+CH₃ — •Victor Wei-Keh Wu^2,3, Xiao-Xue Zhao¹, and Ya-Min Li¹ — ¹School of Environmental and Chemical Engineering, Dalian 116028, People’s Republic of China — ²Department of Chemical and Materials Engineering, National Kaohsiung University of Applied Sciences, 80782 Kaohsiung, Taiwan — ³Victor Basic Research Laboratory e. V. Gadderbaumer-Str. 22, 33602 Bielefeld, Germany

The first QCT calculation for both exothermic reactions Sr+CH₃Br/CH₃I (0.4 eV) is carried out based on constructed LEPS potential energy surfaces (PES). Integral and differential (including vibrational energy, scattering angle distribution and rotational alignment) reactive cross sections dependent upon energy after Teule’s experiment in 1996 have been obtained, where reaction Sr+CH₃Br shows attractive from r_SrBr=9 Å and then with a slight well; reaction Sr+CH₃I shows typically attractive from r_SrI=5.5 Å. The reactive cross sections can be well simulated with the combination of weights of AD-LOC of Bernstein and Eu of Eu models. The respective Sato parameters are: S_SrBr=0.145, S_BrCH3=0.3, S_SrCH3= -0.09; S_SrI=0.30, S_ICH3= -0.06, S_SrCH3= -0.41. Both SrBr and SrI are scattered backwards, where SrI is more strongly than SrBr. The rotational alignment <P₂(J′· K)>= -0.49 ∼ -0.5 for both reactions. At E_rel=0.1 eV, SrBr vibrating within 2.7∼3.09 nm is produced with collision time 1.9 ps, and SrI vibrating within 2.8∼3.18 nm is produced with 2.2 ps. Ref. X.-X. Zhao, Y.-M. Li, V. W.-K. Wu, Proc. of 10th Chinese Quantum Chem. Nan-Jing, People’s Republic of China.