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Volumn 120, Issue 17, 2004, Pages 8186-8194

Characterization of the molecular parameters determining charge transport in anthradithiophene

Author keywords

[No Author keywords available]

Indexed keywords

INTERMOLECULAR INTERACTIONS; RELAXATION ENERGY; REORGANIZATIONAL ENERGY; VIBRATIONAL MODES;

EID: 2442616765     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1689636     Document Type: Article
Times cited : (151)

References (77)
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    • R. Ditchfield, W. J. Hehre, and J. A. Pople, J. Chem. Phys. 54, 724 (1971); W. J. Hehre, R. Ditchfield, and J. A. Pople, ibid. 56, 2257 (1972); P. C. Hariharan and J. A. Pople, Theor. Chim. Acta 28, 213 (1973); P. C. Hari-haran and J. A. Pople, Mol. Phys. 27, 209 (1974); M. S. Gordon, Chem. Phys. Lett. 76, 163 (1980).
    • (1972) J. Chem. Phys. , vol.56 , pp. 2257
    • Hehre, W.J.1    Ditchfield, R.2    Pople, J.A.3
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    • R. Ditchfield, W. J. Hehre, and J. A. Pople, J. Chem. Phys. 54, 724 (1971); W. J. Hehre, R. Ditchfield, and J. A. Pople, ibid. 56, 2257 (1972); P. C. Hariharan and J. A. Pople, Theor. Chim. Acta 28, 213 (1973); P. C. Hari-haran and J. A. Pople, Mol. Phys. 27, 209 (1974); M. S. Gordon, Chem. Phys. Lett. 76, 163 (1980).
    • (1973) Theor. Chim. Acta , vol.28 , pp. 213
    • Hariharan, P.C.1    Pople, J.A.2
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    • 0000812163 scopus 로고
    • R. Ditchfield, W. J. Hehre, and J. A. Pople, J. Chem. Phys. 54, 724 (1971); W. J. Hehre, R. Ditchfield, and J. A. Pople, ibid. 56, 2257 (1972); P. C. Hariharan and J. A. Pople, Theor. Chim. Acta 28, 213 (1973); P. C. Hari-haran and J. A. Pople, Mol. Phys. 27, 209 (1974); M. S. Gordon, Chem. Phys. Lett. 76, 163 (1980).
    • (1974) Mol. Phys. , vol.27 , pp. 209
    • Hari-Haran, P.C.1    Pople, J.A.2
  • 52
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    • R. Ditchfield, W. J. Hehre, and J. A. Pople, J. Chem. Phys. 54, 724 (1971); W. J. Hehre, R. Ditchfield, and J. A. Pople, ibid. 56, 2257 (1972); P. C. Hariharan and J. A. Pople, Theor. Chim. Acta 28, 213 (1973); P. C. Hari-haran and J. A. Pople, Mol. Phys. 27, 209 (1974); M. S. Gordon, Chem. Phys. Lett. 76, 163 (1980).
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    • note
    • Our DFT calculations indicate that the vibrational frequencies of the neutral and cationic states differ only slightly, thus indicating a negligible Duschinsky effect in the ADT molecule.
  • 71
    • 2442584147 scopus 로고    scopus 로고
    • note
    • We note that if only the transitions from the vibrational ground state (m = 0) are considered, the relative intensities of the vibrational transitions [Eq. (5)] are reduced to the standard Poisson distribution.
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    • private communication
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    • note
    • We considered possible dimers of anti-anti, syn-syn, and anti-syn isomers of ADT; in all cases, the resulting transfer integrals are similar.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.