探索多重势能表面:小羰基化合物的光化学

S. Maeda, K. Ohno, K. Morokuma
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引用次数: 24

摘要

在光化学反应等涉及多个势能面的化学反应的理论研究中,势能面之间的相交缝往往使分析复杂化。在本文中,我们回顾了使用自动反应路径搜索方法来探索多个PESs的方法,该方法先前已应用于单个PESs。虽然对单个PESs的任何方法都可以用于配方中,但本研究采用了全局反应路径映射(GRRM)方法。通过将GRRM与所提出的配方相结合,可以自动探索与多个PESs相关的所有关键区域,即过渡状态、圆锥相交、相交接缝和局部最小值。举例说明了甲醛和丙酮在光化学中的应用。在这些例子中以及最近在其他系统中的应用中,本方法发现了许多意想不到的非绝热途径,从而非常清楚地解释了一些复杂的实验数据。
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Exploring Multiple Potential Energy Surfaces: Photochemistry of Small Carbonyl Compounds
In theoretical studies of chemical reactions involving multiple potential energy surfaces (PESs) such as photochemical reactions, seams of intersection among the PESs often complicate the analysis. In this paper, we review our recipe for exploring multiple PESs by using an automated reaction path search method which has previously been applied to single PESs. Although any such methods for single PESs can be employed in the recipe, the global reaction route mapping (GRRM) method was employed in this study. By combining GRRM with the proposed recipe, all critical regions, that is, transition states, conical intersections, intersection seams, and local minima, associated with multiple PESs, can be explored automatically. As illustrative examples, applications to photochemistry of formaldehyde and acetone are described. In these examples as well as in recent applications to other systems, the present approach led to discovery of many unexpected nonadiabatic pathways, by which some complicated experimental data have been explained very clearly.
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