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Stereodynamic study of the reaction H(²S) + ClO(²Π) → HO(²Π) + Cl(²P) via quasi-classical trajectory calculations.

Abstract：

:Quasi-classical trajectory calculations were performed to investigate the stereodynamics of the reaction H(²S) + ClO(²Π) → HO(²Π) + Cl(²P) using the ground-state potential energy surface 1¹A'. The alignment and orientation of the product molecules as well as the four polarization-dependent 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 θ = 0° in our study showed a strong dependence on the initial collision energy.

journal_name

J Mol Model

journal_title

Journal of molecular modeling

authors

Huang Y

doi

10.1007/s00894-014-2151-6

subject

Has Abstract

pub_date

2014-03-01 00:00:00

pages

2151

issue

3

eissn

1610-2940

issn

0948-5023

journal_volume

20

pub_type

杂志文章

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