Citation: WU Li-Xia, YU Feng, LIU Jing, DAI Jing-Hua, ZHOU Xiao-Guo, LIU Shi-Lin. Ab initioMolecular Dynamics Investigation on the Production Channels for the Reaction of O^- with CH₃F[J]. Acta Physico-Chimica Sinica, ;2010, 26(09): 2331-2336. doi: 10.3866/PKU.WHXB20100907 shu

Ab initioMolecular Dynamics Investigation on the Production Channels for the Reaction of O^- with CH₃F

1.
Hefei National Laboratory for Physical Sciences at the Microscale, Department of Chemical Physics, University of Science and Technology of China, Hefei 230026, P. R. China

Received Date: 12 April 2010
Available Online: 9 July 2010
Fund Project: 国家自然科学基金(20603033, 10979042) (20603033, 10979042)国家重点基础研究发展规划项目(973) (2007CB815204)资助 (973) (2007CB815204)

H-atom abstraction and H₂O production channels for the reaction of O^- with CH₃F were reinvestigated using the ab initio molecular dynamics method at the B3LYP/6-31₊G(d,p) level of theory and based on the Born-Oppenheimer approximation. The reactive trajectories were initiated at the transition state of H-atom abstraction. Thermal sampling at 300 K was chosen to determine the initial conditions. Additionally, the energies added to the transition vector of the barrier were restricted to 2.1, 36.8, and 62.8 kJ·mol ^-1, separately, to reveal the impact of different initial collision energies on the reaction pathways. The results of all the trajectory calculations demonstrate that the H-atom abstraction channel is the dominant production channel. Therefore, our calculations are consistent with previous experimental conclusions. Furthermore, the dynamic reaction pathways for H-atom abstraction and the H₂O production channels on the exit-channel potential energy surface are described based on our calculations and thus a comprehensive reaction mechanismis revealed at the microscopic level.
- Ab initio molecular dynamics,
- Atomic oxygen radical anion,
- Methyl fluoride,
- Reaction mechanism,
- Transition state
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沈阳化工大学材料科学与工程学院沈阳 110142

Ab initioMolecular Dynamics Investigation on the Production Channels for the Reaction of O- with CH3F

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通讯作者: 陈斌, bchen63@163.com

Ab initioMolecular Dynamics Investigation on the Production Channels for the Reaction of O^- with CH₃F