标题：Quasi-classical trajectory study of the scalar properties of the reaction N(4S)+H2(v=0,1,2,3; j=0)→NH+H
作者：Yu, Yong Jiang ;Yu, Xiao Yue
通讯作者：Yu, Y J
作者机构：[Yu, Yong Jiang ] School of Physics and Optoelectronic Engineering, Ludong University, Yantai, China;[Yu, Xiao Yue ] School of Pharmaceutical Sciences 更多
会议名称：12th China International Nanoscience and Technology Symposium, and the Nano-Products Exposition, CINSTS 2013
会议日期：October 27, 2013 - October 31, 2013
来源：Advanced Materials Research
摘要：Quasi-classical trajectory dynamical calculations of the title reactions have been performed on an accurate NH2 potential energy surface [Poveda LA, Varandas AJC, Phys Chem Chem Phys 7:2867,2005] over the collision energy range of 25-80 kcal mol-1. The reaction cross sections, variation of internuclear distances of N-Ha, N-Hb and Ha-Hb, and the reaction rate constants are reported for various initial vibrational and rotational states of H2 (v=0-3; j=0) molecules. The reaction cross section in the ground vibrational state of H2 and the rate constant over the thermal distribution of initial vibrational states of H2 are compared with other theoretical results and existing experimental results in the literature, showing good agreement. © (2014) Trans Tech Publications, Switzerland.