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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >O(3P) + C2H4 Potential Energy Surface: Study at the Multireference Level
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O(3P) + C2H4 Potential Energy Surface: Study at the Multireference Level

机译：O（3P）+ C2H4势能面：多参考水平研究

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摘要

The O(3P) + C2H4 reaction provides a crucial, initial understanding of hydrocarbon combustion. In this work, the lowest-lying triplet potential energy surface is extensively explored at the multiconfiguration self-consistent field (MCSCF) and MRMP2 levels with a preliminary surface crossing investigation; and in cases that additional dynamical correlation is necessary, MR-AQCC stationary points are also determined. In particular, a careful determination of the active space along the intrinsic reaction pathway is necessary; and in some cases, more than one active space must be explored for computational feasibility. The resulting triplet potential energy surface geometries mostly agree with geometries from methods using single determinant references. However, although the selected multireference methods lead to energetics that agree well, only qualitative agreement was found with the energetics from the single determinant reference methods. Challenges and areas of further exploration are discussed.
机译：O（3P）+ C2H4反应为碳氢化合物燃烧提供了至关重要的初步了解。在这项工作中，在多重配置自洽场（MCSCF）和MRMP2级别上广泛探索了最低地势的三重态势能表面，并进行了初步的表面穿越研究。并且在需要附加动态相关的情况下，还将确定MR-AQCC固定点。特别是，必须仔细确定沿着内在反应路径的活动空间;在某些情况下，出于计算的可行性，必须探索一个以上的活动空间。产生的三重态势能表面几何形状大多数与使用单个行列式参考的方法的几何形状一致。但是，尽管选择的多参考方法会导致能量学很好地吻合，但是从单个行列式参考方法中只能找到与能量学的定性一致性。讨论了挑战和进一步探索的领域。

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