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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Theoretical study of the complex-forming CH+H-2 - CH2+H reaction
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Theoretical study of the complex-forming CH+H-2 - CH2+H reaction

机译：CH + H-2-> CH2 + H络合物形成反应的理论研究

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摘要

The complex-forming CH + H-2 -> CH2 + H reaction is studied employing a recently developed global potential energy function. The reaction probability in the total angular momentum J = 0 limit is estimated with a four-atom quantum wave packet method and compared with classical trajectory and statistical theory results. The formation of complexes from different reactant internal states is also determined with wave packet calculations. While there is no barrier to reaction along the minimum energy path, we find that there are angular constraints to complex formation. Trajectory-based estimates of the low-pressure rate constants are made and compared with experimental results. We find that zero-point energy violation in the trajectories is a particularly severe problem for this reaction.
机译：利用最近开发的全局势能函数研究了形成配合物的CH + H-2-> CH2 + H反应。用四原子量子波包方法估计了总角动量J = 0极限中的反应概率，并将其与经典轨迹和统计理论结果进行了比较。由不同反应物内部状态形成的络合物的形成也通过波包计算来确定。虽然沿着最小能量路径没有反应的障碍，但我们发现复杂的结构存在角度限制。进行基于轨迹的低压速率常数估算，并将其与实验结果进行比较。我们发现，轨迹中的零点能量违反是该反应特别严重的问题。

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