The dynamics of the ground-state reaction of CH4＋ O（~3P） → CH3（ν = 0） ＋ OH（ ν= 0） have attracted a great deal of attention both theoretically and experimentally. This rapid communication represents extensiv...The dynamics of the ground-state reaction of CH4＋ O（~3P） → CH3（ν = 0） ＋ OH（ ν= 0） have attracted a great deal of attention both theoretically and experimentally. This rapid communication represents extensive quasi-classical trajectory calculations of the vibrational distributions on a unique full-dimensional ab initio potential energy surface for the title reaction, at the collision energy of relevance to previous crossed molecular beam experiments. The surface is constructed using the all electrons coupled-cluster singles and doubles approach plus quasi-perturbative triple excitations with optimized basis sets. A modified Shepard interpolation method is also employed for the construction. Good agreement between our calculations and the available experimental results has been achieved, opening the door for accurate dynamics on this surface.展开更多
基金supported by the National Natural Science Foundation of China(Grant Nos.51574016 and 51604018)
文摘The dynamics of the ground-state reaction of CH4＋ O（~3P） → CH3（ν = 0） ＋ OH（ ν= 0） have attracted a great deal of attention both theoretically and experimentally. This rapid communication represents extensive quasi-classical trajectory calculations of the vibrational distributions on a unique full-dimensional ab initio potential energy surface for the title reaction, at the collision energy of relevance to previous crossed molecular beam experiments. The surface is constructed using the all electrons coupled-cluster singles and doubles approach plus quasi-perturbative triple excitations with optimized basis sets. A modified Shepard interpolation method is also employed for the construction. Good agreement between our calculations and the available experimental results has been achieved, opening the door for accurate dynamics on this surface.
