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MO: Fachverband Molekülphysik
MO 17: Stossprozesse, Energietransfer 2
MO 17.5: Talk
Wednesday, March 4, 2009, 17:30–17:45, VMP 6 HS-G
QCT calculation for Sr+CH3Br/CH3I→SrBr/SrI+CH3 — •Victor Wei-Keh Wu2,3, 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 rSrBr=9 Å and then with a slight well; reaction Sr+CH3I shows typically attractive from rSrI=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: SSrBr=0.145, SBrCH3=0.3, SSrCH3= -0.09; SSrI=0.30, SICH3= -0.06, SSrCH3= -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 Erel=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.