Distorted allotropes of bi-benzene: vibronic interactions and electronic excitations

23rd International Symposium on the Jahn-Teller Effect

Krasnenko, V.^1 ; Boltrushko, V.^1 ; Hizhnyakov, V.^1

Institute of Physics, University of Tartu, W. Ostwaldi Str 1, Tartu

50411, Estonia^1

关键词: Benzene molecules;    Carbon atoms;    Different geometry;    Electronic excitation;    Vibronic coupling;    Vibronic interactions;   

Others  :  https://iopscience.iop.org/article/10.1088/1742-6596/833/1/012009/pdf
DOI  :  10.1088/1742-6596/833/1/012009

来源: IOP

【 摘 要 】

Bi-benzene - chemically bound two benzene molecules in stuck position is studied both analytically and numerically. There are several allotropes of bi-benzene having different geometry. The reason of the existence of sundry distorted structures is the pseudo-Jahn-Teller effect. The parameters of vibronic couplings causing distortions are found. For the calculation of these parameters both, the vibronic coupling of carbon atoms in different C6rings and the vibronic coupling in the rings are considered. The contribution of the distortion of C6-planes to the latter coupling is also found. The energies of all the electronic states of π-electrons in all bi-benzene allotropes are determined by using the calculated vibronic interaction parameters.