Effects of reactant rotation on the dynamics of the OH + CH4 → H2O + CH3 reaction : a six-dimensional study

• المؤلفون الرئيسيون: Song, Hongwei, Li, Jun, Jiang, Bin, Yang, Minghui, Lu, Yunpeng, Guo, Hua
• مؤلفون آخرون: School of Physical and Mathematical Sciences
• التنسيق: مقال
• اللغة: English
• منشور في: 2014
• الموضوعات: DRNTU::Science::Chemistry::Physical chemistry
• الوصول للمادة أونلاين: https://hdl.handle.net/10356/104127; http://hdl.handle.net/10220/19414

The dynamics of the hydrogen abstraction reaction between methane and hydroxyl radical is investigated using an initial state selected time-dependent wave packet method within a six-dimensional model. The ab initio calibrated global potential energy surface of Espinosa-García and Corchado was used....