Affiliation:
1. College of Environmental and Chemical Engineering, Dalian Jiaotong University, Dalian 116028, P. R. China
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.
Publisher
World Scientific Pub Co Pte Lt
Subject
Computational Theory and Mathematics,Physical and Theoretical Chemistry,Computer Science Applications
Cited by
3 articles.
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