O~+ + H_2及其同位素取代反应的立体动力学研究

运用准经典轨线方法,基于RODRIGO势能面,对碰撞能为20kcal/mol时,O++H2及其同位素取代反应的立体动力学性质进行了理论研究,对k-j′两矢量相关和k-k′-j′三矢量相关的分布函数、极化微分反应截面,以及产物转动取向参数进行了详细的讨论.结果表明,O++H2→OH++H,O++DH→OD++H和O++TH→OT++H反应的立体动力学性质对体系的质量因数非常敏感.

Stereodynamics study of O++ H2 reaction and its isotopic variants

The stereodynamics in the chemical reaction O⁺ +H₂and its isotopic variants at a collision energy of 20 kcal /mol are investigated by using the quasi-classical trajectory (QCT) method on RODRIGO surface. The correlated k- j', k-k'-j' angular distributions, polarization-dependent differential cross sections (PDDCSs) and the product rotational alignment are discussed in detail. The calculations indicate that the stereodynamic properties of the reactions of O⁺ +H₂→OH⁺ +H、O⁺ +DH→OD⁺ +H and O⁺ +TH→OT⁺+H are sensitive to the mass factor and the repulsive energy of diatomic molecule.