Vibronic interaction in the lower electronic states of benzene: I. Review of the static problem and solution of the pseudo-cylindrical vibronic equations
Vibronic interaction in the lower electronic states of benzene: I. Review of the static problem and solution of the pseudo-cylindrical vibronic equations
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苯低电子态的振动相互作用：一、伪柱振动方程的静力学问题和解的回顾
DOI：
10.1080/00268976700101151
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发表时间：
1967
影响因子：
1.7
通讯作者：
M. D. Groot
中科院分区：
文献类型：
--
作者：
J. H. Waals;A. Berghuis;M. D. Groot
本文考虑苯的四个低电子态之间的赝Jahn-Teller相互作用，特别是3个B 1u和3个E1 u态通过e2 g碳-碳伸缩模的混合.首先回顾了Liehr的开创性工作的静态问题，其中的“电子哈密顿”解决作为一个功能的固定核坐标。给出了具体计算结果。随后，通过推广Moffitt等人和Longuet-Higgins等人提出的动态Jahn-Teller效应的方法，建立了振动问题的方程。这些方程，然后解决了第一（“伪圆柱”）近似，其中只有强耦合线性之间的位移B 1 u和E 1 u状态被认为是。结果进行了讨论，参考已知的苯的磷光态的属性。
In the present paper the pseudo Jahn-Teller interaction between the four lower electronic states of benzene is considered, with special reference to the mixing of the 3 B 1u and 3 E 1u states through the e 2g carbon-carbon stretching mode. First a review is given of the pioneering work of Liehr on the static problem, where the ‘electronic Hamiltonian’ is solved as a function of fixed nuclear coordinates. Results of a specific calculation are presented. Subsequently, the equations for the vibronic problem are set up by generalizing the methods proposed by Moffitt et al. and Longuet-Higgins et al. for the dynamic Jahn-Teller effect. These equations are then solved in the first (‘pseudo-cylindrical’) approximation in which only the strong coupling linear in the displacements between the B 1u and E 1u states is considered. The results are discussed with reference to known properties of the phosphorescent state of benzene.