Abstract
A novel mechanism of charge separation in a dimer of two-orbital molecular system is proposed. The effective electron–electron repulsive energy in the dimer, U eff, has been estimated by means of valence-bond (VB) model calculations for the ground state of the dimer. It has been found that the HOMO–LUMO interplay leads to negative U eff in the strong dimerization condition, indicating spontaneous separation of charges on dimers (2 dimer − → dimer 0 + dimer 2−). Possible relevance to experimental features in some [Pd(dmit) 2] salts (dmit=1,3-dithiol-2-thione-4,5-dithiolate) is discussed.
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