Mode specific dynamics of the H2 + CH3 → H + CH4 reaction studied using quasi-classical trajectory and eight-dimensional quantum dynamics methods

• Main Authors: Wang, Yan, Li, Jun, Chen, Liuyang, Lu, Yunpeng, Yang, Minghui, Guo, Hua
• Other Authors: School of Physical and Mathematical Sciences
• Format: Article
• Language: English
• Published: 2015
• Online Access: https://hdl.handle.net/10356/81121; http://hdl.handle.net/10220/39082
• Institution: Nanyang Technological University

An eight-dimensional quantum dynamical model is proposed and applied to the title reaction. The reaction probabilities and integral cross sections have been determined for both the ground and excited vibrational states of the two reactants. The results indicate that the H2 stretching and CH3 umbrell...