Originea Pseudo Jahn-Teller a barierei de energie a transferului de proton în dimerii protonați

Abstract

The Pseudo Jahn-Teller origin of the proton transfer energy barrier in MHM+ protonbound dimers is revealed by ab initio calculations of their electronic structures and energy curves of the adiabatic potential. The vibronic parameters in this approach were estimated by fitting of the ab initio calculated adiabatic potential to its analytical expression. It has also been shown that the highsymmetry nuclear configurations of the studied dimers are unstable with respect to the displacement of the proton from the central position to one of the dimer molecules. The reason for this instability is the PJT coupling between those fundamental and excited electronic states.