Abstract
We investigate the dynamic diagonal vibronic coupling constant (VCC) in several series of AB and AA molecules (A, B = H, Li, Na, K, Rb, Cs, F, Cl, Br, I). The electronic states considered are the singlet ground state (“ionic” for heteronuclear AB species) and first excited singlet or triplet states (“covalent”). The VCC is thus studied for a charge transfer lowest lying triplet state. We look for qualitative trends in the VCC within the families of systems studied, with the aim of finding “a chemistry of vibronic coupling”. Two interesting correlations emerge: the VCC for the charge transfer states in an AB system grows with increasing sum of electronegativities of A and B elements, as well as with decreasing AB bond length. We are led to define a parameter f as a sum of electronegativities of A and B elements divided by AB bond length. This leads to nearly monotonic correlation between computed values of VCC and f for 55 molecules originating from three distinct classes with a formal single bond: intermetallic species M1M2 (M = alkali metal), interhalogen ones X1X2 (X = halogen) and salt-like ones MX.
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