摘要
利用准经典轨线理论 ,在BW 2和G3两个势能面上 ,研究了Cl +HD反应的动力学 .计算结果表明 ,产物的转动取向对势能面及反应体系的质量因子非常敏感 .在BW 2势能面上 ,计算的两个产物的转动取向强于在G3势能面上计算的结果 ,而无论是在BW 2势能面上还是在G3势能面上 ,DCl产物的取向都强于HCl产物的取向 .计算结果还表明 ,在不同的势能面上反应物的转动激发对反应的影响有着显著的不同 .在BW 2势能面上 ,反应物的初始转动激发有利于Cl+HD反应的进行 ;而在G3势能面上 。
The dynamics of the Cl+HD reaction has been studied by means of quasiclassical trajectory calculations on both BW2 and G3 potential energy surfaces. The calculations show the product rotational alignment is sensitive to the potential energy surfaces and mass factors of reaction system. While the calculated product polarization on BW2 potential energy surface seems stronger than that on G3 potential energy surface for two products and the rotation of the DCl product is more strongly aligned in comparison with the HCl product in all cases. And also the calculations show the effect of the reagent rotational excitation on reactivity for both surfaces is significantly different. The initial rotational excitation has a positive influence on the reactivity for the Cl+HD reaction from calculations on the BW2 surface, while the effect of the reagent rotational excitation on reactivity is negative for G3 surface.
基金
ThisworkissupportedbyKBRSFandtheNationalScienceFoundationofChina(2 995 30 0 1and 2 982 5 10 7)
