Institute of Physics, University of Tartu, W. Ostwaldi St. 1, 50411 Tartu, Estonia.
J Chem Phys. 2017 Aug 28;147(8):084107. doi: 10.1063/1.4986883.
The ground and lower excited states of an E⊗e Jahn-Teller system with linear and quadratic vibronic coupling are considered, taking nonadiabaticity into account. Our calculations confirm a common opinion that in the case of a weak quadratic coupling, the ground state is doubly degenerate and the first excited state is nondegenerate for any linear coupling. However, with increasing quadratic coupling for weak linear coupling, the nondegenerate state becomes the ground state. The values of vibronic parameters are found at which the ground state changes.
考虑了具有线性和二次振子耦合的 E⊗e Jahn-Teller 系统的基态和低激发态，并考虑了非绝热性。我们的计算证实了一个普遍的观点，即在弱二次耦合的情况下，对于任何线性耦合，基态都是双重简并的，而第一激发态是非简并的。然而，随着弱线性耦合的二次耦合的增加，非简并态成为基态。找到了基态发生变化的振子参数值。
