Stereodynamic study of the reaction H(S-2)+ClO((II)-I-2) -> HO((II)-I-2)+ Cl(P-2) via quasi-classical trajectory calculations

作者：Huang Yanru^*

来源：Journal of Molecular Modeling, 2014, 20(3): 2151.

DOI：10.1007/s00894-014-2151-6

• Stereodynamics
• Quasi-classical trajectory method
• Collision energy
• Product alignment and orientation

Quasi-classical trajectory calculations were performed to investigate the stereodynamics of the reaction H(S-2)+ ClO((2)Pi). HO((2)Pi)+ Cl(P-2) using the ground-state potential energy surface 11A'. The alignment and orientation of the product molecules as well as the four polarizationdependent differential cross-sections (PDDCSs) for this reaction across a wide range of collision energies (0.05-1.0 eV) and for the rovibrational state ClO(v= 0 and j= 0) were obtained and are reported here. It was found that the OH product rotational polarization is not very sensitive to the collision energy selected. We discuss this phenomenon in detail. The calculated results indicate that, for this system, the two deep wells in the potential energy surface are very likely to be powerful influences on the degree of product rotational polarization. In addition, the microscopic reaction mechanism that dictates the product angular momentum orientation was investigated. The forward peak in the PDDCS00 at theta= 0 degrees in our study showed a strong dependence on the initial collision energy.

• 出版日期2014-3
• 单位辽宁石油化工大学