Pseudo Jahn–Teller effect in stacked benzene molecules》.pdf

Chemical Physics 460 (2015) 90–96 Contents lists available at ScienceDirect Chemical Physics journal homepage: www.elsevi /locate/chemphys Pseudo Jahn–Teller effect in stacked benzene molecules Vadim Boltrushko, Veera Krasnenko, Vladimir Hizhnyakov ⇑ Institute of Physics, University of Tartu, Ravila 14c, 50411 Tartu, Estonia a r t i c l e i n f o a b s t r a c t Article history: Chemically bound structures of several benzene molecules are studied both analytically and numerically. Available online 27 March 2015 The bonds in these structures are established by replacing the intra p-bonds of C6 rings by the inter r-bonds. The rearrangements of different p-bonds may take place differently which causes distortions Keywords: of C6 rings. The reason of the distortions is the pseudo-Jahn–Teller effect (PJTE). In the case of two chemi- Benzene cally bound benzene molecules in a hollow position (with direct on-top stacking), called as bi-benzene, Pseudo-Jahn–Teller effect three different distorted states in addition to the undistorted one are found to exist. PJTE leads also to a Vibronic interaction chemical bonding of three and more benzene molecules stacked directly on-top of each other. These bound structures do not exist for undistorted molecules. All bound states, although being metastable are separated from the unbo