Quasi-classical trajectory study of the dynamics of the Cl + CH4 → HCl + CH3 reaction

S. J. Greaves; R. A. Rose; F. Abou-Chahine

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Quasi-classical trajectory study of the dynamics of the Cl + CH4 → HCl + CH3 reaction

机译：Cl + CH4→HCl + CH3反应动力学的准经典轨迹研究

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We present an on-the-fly classical trajectory study of the Cl + CH4 → HCl + CH3 reaction using a specific reaction parameter (SRP) AM1 Hamiltonian that was previously optimized for the Cl + ethane reaction [S. J. Greaves et al., J. Phys Chem A, 2008, 112, 9387]. The SRP-AM1 Hamiltonian is shown to be a good model for the potential energy surface of the title reaction. Calculated differential cross sections, obtained from trajectories propagated with the SRP-AM1 Hamiltonian compare favourably with experimental results for this system. Analysis of the vibrational modes of the methyl radical shows different scattering distributions for ground and vibrationally excited products.

机译：我们使用特定的反应参数（SRP）AM1哈密顿量，对Cl + CH4→HCl + CH3反应进行了动态经典轨迹研究，该过程先前已针对Cl +乙烷反应进行了优化[S. J. Greaves等人，J。Phys Chem A，2008，112，9387]。 SRP-AM1哈密顿量被证明是标题反应势能面的良好模型。从使用SRP-AM1哈密顿量传播的轨迹获得的计算得出的微分截面与该系统的实验结果相比具有优势。甲基自由基振动模式的分析表明，地面和振动激发产物的散射分布不同。

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《Physical chemistry chemical physics: PCCP》 |2011年第23期|共8页
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S. J. Greaves; R. A. Rose; F. Abou-Chahine;
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1. Quasi-classical trajectory study of the dynamics of the Cl + CH4 → HCl + CH3 reaction [J] . S. J. Greaves, R. A. Rose, F. Abou-Chahine Physical chemistry chemical physics: PCCP . 2011,第23期

机译：Cl + CH4→HCl + CH3反应动力学的准经典轨迹研究
2. 2H₆ → HCl(v,j) + C₂H₅ Reaction. Comparison with Experiment]]> [J] . Joaquin Espinosa-Garcia, Emilio Martinez-Nu?ez, Cipriano Rangel The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2018,第10期

机译：<！[CDATA [CL的准古典轨迹动力学研究（ 2 p）+ c _{2 h _{6 →hcl（v，j ）+ C _{2 H _{5 反应。与实验相比]]]>}}}}
3. An accurate potential energy surface and ring polymer molecular dynamics study of the Cl + CH4 -> HCl + CH3 reaction [J] . Liu Yang, Li Jun Physical chemistry chemical physics: PCCP . 2020,第1期

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4. Quasi-classical Trajectory Study of the Scalar Properties of the Reaction N(~4S)+H_2(v=0,1,2,3; j=0)→NH+H [C] . Yu Yong Jiang, Yu Xiao Yue China International Nanoscience and Technology Symposium . 2014

机译：准古典轨迹研究对反应N（〜4s）+ h_2（v = 0,1,2,3; j = 0）→nh + h
5. Born-Oppenheimer direct dynamics classical trajectory simulations and their applications in gas-phase reactions. [D] . Sun, Lipeng. 2003

机译：Born-Oppenheimer直接动力学经典轨迹模拟及其在气相反应中的应用。
6. The dynamical study of O(1D) + HCl(v = 0 j = 0) reaction at hyperthermal collision energies [O] . Meihua Ge, Huan Yang, Yujun Zheng 2013

机译：O（1D）+ HCl（v = 0j = 0）在高温碰撞能量下的动力学研究
7. Quasi-classical trajectory study of the dynamics of the Cl + CH4 -> HCl + CH3 reaction [O] . Greaves, Stuart J, Rose, R. A., Abou-Chahine, F., 2011

机译：Cl + CH4-> HCl + CH3反应动力学的准经典轨迹研究
8. Analysis of Flow Dynamics in a New, Very Low Pressure Reactor. Application to the Reaction: Cl + CH4 Yields HCl + CH3 [R] . Dobis, O., Benson, S. W. 1987

机译：新型极低压反应堆的流动动力学分析。应用于反应：Cl + CH4产生HCl + CH3

Quasi-classical trajectory study of the dynamics of the Cl + CH4 → HCl + CH3 reaction

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