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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 ,反应物的初始转动激发消弱了反应的反应性
The quasiclassical trajectory theory is used to study the kinetics of Cl + HD reaction on the two potential surfaces of BW 2 and G 3. The calculated results show that the rotational orientation of the product is very sensitive to the potential energy surface and the reaction mass. 2, the rotational orientations of the two products calculated are stronger than those calculated on the potential surface of G3, and the orientation of the DCl products is stronger than that of the HCl product, either on the BW 2 potential surface or the G 3 potential surface The results also show that there is a significant difference in the influence of the rotational excitation of the reactants on the different potential surfaces. The initial rotational excitation of the reactants favors the Cl + HD reaction on the BW 2 potential surface; On the G3 potential surface, the initial rotational excitation of the reactants weakens the reactivity of the reaction