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首页> 外文期刊>RSC Advances >Ab initio conical intersections for the Si(1D) + H2 reaction system: a lowest five singlet states study
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Ab initio conical intersections for the Si(1D) + H2 reaction system: a lowest five singlet states study

机译：Si（ 1 D）+ H 2 反应系统​​的 Ab initio 圆锥形相交：最低五个单重态研究

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摘要

Conical intersection (CI) play a key role in the non-adiabatic processes and the geometric phase (GP) effect associated with CI have a significant influence on the quantum reactive scattering and bound-state calculations. In this work, the CIs and the GP effects associated with the CIs of the Si(1D) + H2 system are investigated using the internally contracted multireference configuration intersection method for the first time. The seams of the CIs (at the linear H–Si–H geometries, linear Si–H–H geometries and C2v geometries) among the lowest five singlet states relative to the Si(1D) + H2 reaction system are searched systematically. The properties of minimum energy crossing points (MECPs) of these intersection seams are determined, the topographies of the potential energy surfaces in the branching spaces of MECPs and the GP effects associated with the CIs are discussed.
机译：圆锥形相交（CI）在非绝热过程中起着关键作用，与CI相关的几何相位（GP）效应对量子反应散射和束缚态计算有重要影响。在这项工作中，CI和与Si（ 1 D）+ H 2 的CI关联的GP效应。首次使用内部收缩多参考配置交集方法研究了small>系统。 CI的接缝（在线性H–Si–H几何，线性Si–H–H几何和 C 2v 几何）系统地搜索相对于Si（ 1 D）+ H 2 反应系统​​的最低五个单重态。确定了这些相交接缝的最小能量交叉点（MECP）的性质，讨论了MECP分支空间中势能面的形貌以及与CI相关的GP效应。

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