Chemical Physics Letters ( IF 2.8 ) Pub Date : 2020-03-29 , DOI: 10.1016/j.cplett.2020.137398 Dong Liu , Juan Zhao , Lifei Wang , Yuzhi Song , Qingtian Meng , Lulu Zhang
The reaction mechanism and vibrational excitation effect in + + reaction is analyzed in detail by utilizing quasi-classical trajectory method. The capture time, vibrational excitation effect for the total integral cross sections (ICSs), rate constants, and rovibrational state resolved ICSs are studied. Results show that with the collision energy increasing, the direct mechanism is becoming increasingly important, but, the indirect mechanism is still important and even dominant. The analysis of the ICSs according to the maximum impact parameter and probability lets us to get a deep insight into the effect of vibration excitation on reaction.
中文翻译:
探索H + CH()中的反应机理和振动激发效应= 0)反应
铝的反应机理和振动激发效应。 + + 利用准经典轨迹法对反应进行了详细分析。研究了捕获时间,总积分横截面(ICS)的振动激励效应,速率常数和振动状态解析的ICS。结果表明,随着碰撞能量的增加,直接机理变得越来越重要,但是间接机理仍然很重要,甚至占主导地位。根据最大冲击参数和概率对ICS进行分析,使我们能够深入了解振动激励对反应的影响。