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THEORETICAL STUDY OF QUASI-CLASSICAL CALCULATIONS FOR THE REACTION Sr + CH₃Br

YA-MIN LI

College of Environmental and Chemical Engineering, Dalian Jiaotong University, Dalian 116028, P. R. China

Corresponding author.

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SHUO WANG

College of Environmental and Chemical Engineering, Dalian Jiaotong University, Dalian 116028, P. R. China

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https://doi.org/10.1142/S0219633610005785Cited by:3 (Source: Crossref)

Abstract

The first quasi-classical trajectory (QCT) calculation for the exothermic reaction Sr + CH₃Br is carried out based on a constructed London–Eyring–Polanyi–Sato (LEPS) potential energy surface (PES). By QCT calculation, the product SrBr vibration distributions are obtained. The result is in good comparison with the experimental one by Keijzer JF et al. [Chem. Phys.207:261, 1996]. Furthermore, the reaction product SrBr angular distribution and rotational alignment are also obtained. The products are dominantly forward-scattered and the alignment effect is obvious. Fast dynamics mechanism is proposed upon the calculation results.

Keywords:

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