Rotational and vibrational coupling effects on the dissociative adsorption and associative desorption dynamics of D2/Cu(111)
Rotational and vibrational coupling effects on the dissociative adsorption and associative desorption dynamics of D2/Cu(111)
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旋转和振动耦合对D2/Cu(111)解离吸附和缔合解吸动力学的影响
DOI：
10.1143/jpsj.68.887
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发表时间：
1999
影响因子：
1.7
通讯作者：
W. Diño
中科院分区：
文献类型：
--
作者：
Y. Miura;H. Kasai;W. Diño
利用模型哈密顿量和反应路径的概念，研究和讨论了分子转动和振动的耦合对D2/Cu（111）解离吸附和缔合脱附动力学的影响.我们计算的解离吸附概率的D2作为其初始平移能，振动和转动状态的函数，使用耦合通道方法。通过调用微观可逆性原理，我们得到了相应的关联解吸概率结果D2作为其最终的平移能，振动和转动状态的函数从解离吸附概率的结果。此外，我们表明，定性的计算结果与实验结果一致。
We investigate and discuss the effects of the coupling between molecular rotation and vibration on the dissociative adsorption and associative desorption dynamics of D 2 /Cu(111), with the aid of a model Hamiltonian and the concept of a reaction path. In our model Hamiltonian, we take into account the molecular orientation dependence of the reaction path curvature in the kinetic energy term. We calculate for the dissociative adsorption probability of D 2 as a function of its initial translational energy, vibrational and rotational states, using the coupled channel method. By invoking the principle of microscopic reversibility, we obtain the corresponding associative desorption probability results for D 2 as a function of its final translational energy, vibrational and rotational states from the dissociative adsorption probability results. Furthermore, we show that the calculation results qualitatively agree with experimental results.