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Dynamical Jahn‐Teller effect in the first excited
International Journal of Quantum Chemistry ( IF 2.3 ) Pub Date : 2019-12-27 , DOI: 10.1002/qua.26148 Zhishuo Huang 1 , Dan Liu 1, 2
International Journal of Quantum Chemistry ( IF 2.3 ) Pub Date : 2019-12-27 , DOI: 10.1002/qua.26148 Zhishuo Huang 1 , Dan Liu 1, 2
Affiliation
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The Jahn-Teller problems of C$_{60}$ anions involving $t_{1g}$ next lowest unoccupied molecular orbital (NLUMO) were theoretically investigated. The orbital vibronic coupling parameters for the $t_{1g}$ orbitals were derived from the Kohn-Sham orbital levels with hybrid B3LYP functional by the frozen phonon approach. With the use of these coupling parameters, the vibronic states of the first excited C$_{60}^-$ were calculated, and were analyzed. The dynamical Jahn-Teller stabilization energy of the first excited C$_{60}^-$ is stronger than that of the ground electronic states, resulting in two times larger splitting of vibronic levels than those of the ground state C$_{60}^-$. The present coupling parameters prompt us to understand more about the excited C$_{60}$.
中文翻译：
第一次激发中的动力学 Jahn-Teller 效应
理论上研究了涉及$t_{1g}$下一个最低未占分子轨道(NLUMO)的C$_{60}$阴离子的Jahn-Teller问题。$t_{1g}$ 轨道的轨道振动耦合参数来自具有混合 B3LYP 功能的 Kohn-Sham 轨道能级，通过冻结声子方法。利用这些耦合参数，计算并分析了第一激发C$_{60}^-$的振动态。第一激发 C$_{60}^-$ 的动力学 Jahn-Teller 稳定能比基态电子强，导致振动能级分裂比基态 C$_{60 大两倍}^-$。目前的耦合参数促使我们更多地了解激发的 C$_{60}$。
更新日期：2019-12-27
中文翻译：
第一次激发中的动力学 Jahn-Teller 效应
理论上研究了涉及$t_{1g}$下一个最低未占分子轨道(NLUMO)的C$_{60}$阴离子的Jahn-Teller问题。$t_{1g}$ 轨道的轨道振动耦合参数来自具有混合 B3LYP 功能的 Kohn-Sham 轨道能级，通过冻结声子方法。利用这些耦合参数，计算并分析了第一激发C$_{60}^-$的振动态。第一激发 C$_{60}^-$ 的动力学 Jahn-Teller 稳定能比基态电子强，导致振动能级分裂比基态 C$_{60 大两倍}^-$。目前的耦合参数促使我们更多地了解激发的 C$_{60}$。
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