Permanent electronic ring currents are supported within manifolds of Γ_E degenerate excited electronic states as E_± = E_x ± iE_y excitations. In [ Phys. Rev. Res. 2021, 3, L042003] we showed the existence of inverse-current manifolds, where the direction of the electronic ring current in each degenerate state E_± is opposite to the circular polarization of the generating light fields. This vibronic effect is caused by the exchange of orbital angular momentum between the electrons and the vibrational modes with the required symmetry. Here we consider the case of fixed nuclei and find that ring-shaped molecular systems possess inverse-current manifolds on a purely electronic-structure basis, i.e., without intervention of vibronic coupling. The effect is explained first on a tight-binding model with cyclic symmetry and then considering the ab initio electronic structure of benzene and sym-triazine. A framework for discriminating regular- and inverse-current Γ_E manifolds in molecules using quantum chemistry calculations is provided.

中文翻译：

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环形分子中的逆光感环电流

当E _± = E _x ± iE _{y激发时，在 Γ E}简并激发电子态的流形内支持永久电子环电流。在[物理。修订版研究。 2021年3日 L042003] 我们证明了逆电流流形的存在，其中每个简并态E _±中电子环电流的方向与生成光场的圆偏振方向相反。这种电子振动效应是由电子和具有所需对称性的振动模式之间的轨道角动量交换引起的。在这里，我们考虑固定核的情况，发现环形分子系统在纯粹的电子结构基础上具有逆流流形，即没有电子振动耦合的干预。首先在具有循环对称性的紧束缚模型上解释该效应，然后考虑苯和均三嗪的从头算电子结构。提供了使用量子化学计算区分分子中正流和逆流 Γ _{E流形的框架。}