The Effects of Second Order Vibronic Coupling on the Symmetric Dimer and Trimer

Abstract

The potential surfaces of symmetric dimers and trimers with first and second-order vibronic coupling are characterized. Algebraic computation has been used to determine structurally equivalent potentials. For both dimer and trimer cases, regions of the parameter space have been found which allow the coexistence of minima corresponding to both localized and delocalized electronic wavefunctions. Although such behavior has previously been observed in the case of the trimer, the inclusion of second-order vibronic coupling greatly increases the range of parameters for which this can occur.