Abstract
The effect of second-order vibronic coupling on the adiabatic potential energy surfaces and the dynamic vibronic wavefunctions is investigated. It is found that there are two distinct regions of the parameter space where three minima coexist on the lower potential energy surface. These minima correspond approximately to electronic wavefunctions either localized on one of the dimer units or delocalized over both centers. The influence of second-order vibronic coupling on the vibronic energy levels is considered and the formulae for barrier heights, transition energies and delocalization parameters are generalized.
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