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Volumn 109, Issue 14, 1998, Pages 6147-6156

An explicit-solvent dynamic-dielectric screening model of electron-hole interactions in conjugated polymers

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Indexed keywords


EID: 0001002335     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.477242     Document Type: Article
Times cited : (37)

References (53)
  • 22
    • 0001884875 scopus 로고
    • J. Cornil, D. Beljonne, R. H. Friend, and J. L. Bredas, Chem. Phys. Lett. 223, 82 (1994). (The band edge of S-CI theory occurs at the Hartree-Fock gap, which in Fig. 3 occurs at about 6 eV. Table I lists the energy of the lowest state as 3.24, for an exciton binding energy of about 2.75 eV.)
    • (1994) Chem. Phys. Lett. , vol.223 , pp. 82
    • Cornil, J.1    Beljonne, D.2    Friend, R.H.3    Bredas, J.L.4
  • 23
    • 21944451448 scopus 로고    scopus 로고
    • note
    • Extrapolation to the long-chain limit is based on a least-squares fit to calculations performed on chains with N=8 through 10 unit cells, assuming a 1/N asymptotic dependence. These numbers differ by about 0.1 to 0.2 eV from those quoted in Ref. 20, which are extrapolated from data on chains with up to 20 unit cells. We quote the numbers from the N=8 to 10 extrapolation for consistency with the solid-state calculations presented here.
  • 36
    • 21944433912 scopus 로고    scopus 로고
    • note
    • To prepare a nonstationary excited state with a dipole moment pointing to the left, we would need to mix the exciton state with states near the band edge. The dipole would then oscillate with a frequency that is proportional to the difference in energy between these states.
  • 47
    • 0003502032 scopus 로고
    • Oxford University Press, Oxford note
    • S. Mukamel, Principles of Nonlinear Optical Spectroscopy (Oxford University Press, Oxford, 1995). [The THG calculations use Eq. (6.37). The second summation is excluded, since the solute is treated with S-CI theory (Refs. 52 and 53).]
    • (1995) Principles of Nonlinear Optical Spectroscopy
    • Mukamel, S.1
  • 48
    • 21944451998 scopus 로고    scopus 로고
    • note
    • Since the solvent basis set allows charge fluctuations on the solvent chains, the calculation partially includes the electronic dispersion energy between solvent chains. By comparing the total energy of the system with and without interactions present between the solute and solvent, we minimize the effects of this partial inclusion of dispersion energy.
  • 51
    • 21944433190 scopus 로고    scopus 로고
    • note
    • sol increases from 0.349 to 0.362 eV.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.