The two-site two-electron vibronic coupling model for mixed-valence systems is formulated for an arbitrary number of modes. In both the delocalized and localized limits simple analytical expressions are presented for the positions and intensities of the charge-transfer-induced infrared and intervalence transitions. The two-site one-electron model is also easily extended to the multimode case. The model is used to fit some preliminary infrared data on the (TCNQ-)2 and (TCNQ)2- dimeric moieties isolated in inert gas matrices at low temperatures.
ASJC Scopus subject areas
- Physical and Theoretical Chemistry