Ab Initio Dynamic Study of the Reaction of Cl_2LaR (R = H,CH_3) with H_2

Christophe Raynaud; Jean-Pierre Daudey; Franck Jolibois; Laurent Maron

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Ab Initio Dynamic Study of the Reaction of Cl_2LaR (R = H,CH_3) with H_2

机译：Cl_2LaR（R = H，CH_3）与H_2反应的从头算动力学研究

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In this paper,a comparison between "static" and "dynamic" determination of the thermodynamic (DELTA_rF deg) and kinetic data (DELTA_rF~#) for the reaction of Cl_2LaR (R = H,CH_3) and H_2 is given. A difference is obtained in the case of the reaction between Cl_2LaH and H_2 and can be attributed to a failure of the "static" approach based on the harmonic approximation. The influence of the zero point energy correction is also analyzed but does not explain the 30% difference between the two calculated activation energies. The influence of the flatness of the potential energy surface around the transition state is proved as no such an effect is observed for the reaction of Cl_2LaCH_3 and H_2.

机译：本文给出了Cl_2LaR（R = H，CH_3）和H_2反应的热力学静态和动态测定值（DELTA_rF deg）和动力学数据（DELTA_rF〜＃）的比较。在Cl_2LaH和H_2之间发生反应的情况下获得了差异，这可以归因于基于谐波近似的“静态”方法的失败。还分析了零点能量校正的影响，但没有解释两个计算出的激活能量之间30％的差异。由于没有观察到Cl_2LaCH_3与H_2的反应，因此证明了过渡态附近势能表面平整度的影响。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2006年第1期|共5页
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Christophe Raynaud; Jean-Pierre Daudey; Franck Jolibois; Laurent Maron;
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机译：Cl_2LaR（R = H，CH_3）与H_2反应的从头算动力学研究
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Ab Initio Dynamic Study of the Reaction of Cl_2LaR (R = H,CH_3) with H_2

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