Chemical Physics Letters ( IF 2.8 ) Pub Date : 2020-06-30 , DOI: 10.1016/j.cplett.2020.137698 Zhishuo Huang , Dan Liu
Vibronic coupling parameters for were derived via DFT calculations with hybrid B3LYP and CAM-B3LYP functional, based on which the static Jahn-Teller effect were analyzed. The global minima of adiabatic potential energy surface (APES) shows a Jahn-Teller deformation, with stabilization energies of 110 and 129 meV (with B3LYP and CAM-B3LYP respectively), which are two times larger than that in , suggesting the crucial role of the dynamical Jahn-Teller effect. Present results enable us to assess the actual situation of dynamical Jahn-Teller effect in and excited in combination with the established parameters for .
中文翻译:
带正电的振动耦合的基本原理研究
的振动耦合参数 通过使用混合B3LYP和CAM-B3LYP功能进行DFT计算得出了这些变量,然后在此基础上分析了静态Jahn-Teller效应。绝热势能面(APES)的全局最小值显示 Jahn-Teller形变,具有110和129 meV的稳定能(分别使用B3LYP和CAM-B3LYP),是在 ,提示了动态Jahn-Teller效应的关键作用。目前的结果使我们能够评估动态Jahn-Teller效应的实际情况。 和兴奋 结合已建立的参数 。