Mode specificity in the OH + CHD 3 reaction: Reduced-dimensional quantum and quasi-classical studies on an ab initio based full-dimensional potential energy surface

• المؤلفون الرئيسيون: Yang, Minghui, Guo, Hua, Song, Hongwei, Lu, Yunpeng, Li, Jun
• مؤلفون آخرون: School of Physical and Mathematical Sciences
• التنسيق: مقال
• اللغة: English
• منشور في: 2017
• الموضوعات: Trajectory Models; Quantum Dots
• الوصول للمادة أونلاين: https://hdl.handle.net/10356/86674; http://hdl.handle.net/10220/44127

An initial state selected time-dependent wave packet method is applied to study the dynamics of the OH + CHD3 reaction with a six-dimensional model on a newly developed full-dimensional ab initio potential energy surface (PES). This quantum dynamical (QD) study is complemented by full-dimensional qu...