The ground state charge transfer γ(z) and magnetic gap ΔEm(z) of organic donor-acceptor complexes with one dimensional⋯D+γA-γD+γA+γ⋯ stacks are computed for arbitrary ratios of z = δ/2 1 2|t|where |t| is the charge-transfer integral and -2δ is the excitation energy for a D+A- electron-hole pair. Valence bond techniques give exact results for rings of N = 4, 6, 8, and 10 sites, which suffice to show that the neutral-ionic transition and ΔEm(z) → 0 occur at zc = 0.53 ± 0.01 with γ(zc) = 0.68 ± 0.01.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry