Resolving the Notorious Case of Conical Intersections for Coupled Cluster Dynamics,The Journal of Physical Chemistry Letters

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Resolving the Notorious Case of Conical Intersections for Coupled Cluster Dynamics
The Journal of Physical Chemistry Letters ( IF 4.8 ) Pub Date : 2017-09-21 00:00:00 , DOI: 10.1021/acs.jpclett.7b02118
Eirik F. Kjønstad _{1,

2} , Henrik Koch _{1,

2}

Affiliation

The motion of electrons and nuclei in photochemical events often involves conical intersections, or degeneracies between electronic states. They serve as funnels in nuclear relaxation processes where the electrons and nuclei couple nonadiabatically. Accurate ab initio quantum chemical models are essential for interpreting experimental measurements of such phenomena. In this Letter, we resolve a long-standing problem in coupled cluster theory, presenting the first formulation of the theory that correctly describes conical intersections between excited electronic states of the same symmetry. This new development demonstrates that the highly accurate coupled cluster theory can be applied to describe dynamics on excited electronic states involving conical intersections.

中文翻译：

解决圆锥形相交的臭名昭著的耦合簇动力学问题

光化学事件中电子和原子核的运动通常涉及圆锥形相交或电子态之间的简并性。它们在电子和核非绝热耦合的核弛豫过程中充当漏斗。准确的从头算起的量子化学模型对于解释此类现象的实验测量值至关重要。在这封信中，我们解决了耦合簇理论中的一个长期问题，提出了该理论的第一个表述，该表述正确地描述了相同对称的激发电子态之间的圆锥形交点。这一新进展表明，高精度耦合簇理论可用于描述涉及圆锥形相交的激发电子态的动力学。

更新日期：2017-09-21

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