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Volumn 106, Issue 33, 2002, Pages 7593-7598

Electron-transfer reorganization energies of isolated organic molecules

Author keywords

[No Author keywords available]

Indexed keywords

CHARGE TRANSFER; ELECTRONIC STRUCTURE; MOLECULAR VIBRATIONS; MOLECULES; PROBABILITY DENSITY FUNCTION; QUANTUM THEORY;

EID: 0037158909     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp014148w     Document Type: Article
Times cited : (54)

References (35)
  • 1
    • 4243720799 scopus 로고    scopus 로고
    • Wiley-VCH Verlag GmbH: D-69469 Weinheim, Germany
    • Balzani, V., Ed. Electron Transfer in Chemisro,; Wiley-VCH Verlag GmbH: D-69469 Weinheim, Germany, 2001; Vols. 1-5.
    • (2001) Electron Transfer in Chemisro , vol.1-5
    • Balzani, V.1
  • 10
    • 0000104694 scopus 로고    scopus 로고
    • Wiley-VCH Verlag GmbH: D-69469 Weinheim, Germany
    • Balzani, V., Ed. Electron Transfer in Chemistry; Wiley-VCH Verlag GmbH: D-69469 Weinheim, Germany, 2001; Vol. 3, Part 2, p 177.
    • (2001) Electron Transfer in Chemistry; , vol.3 , Issue.PART 2 , pp. 177
    • Balzani, V.1
  • 12
    • 0011742124 scopus 로고
    • Ph.D. Dissertation, University of Arizona
    • Renshaw, S.K. Ph.D. Dissertation, University of Arizona, 1992.
    • (1992)
    • Renshaw, S.K.1
  • 14
    • 4244057247 scopus 로고    scopus 로고
    • Schrödinger Inc.: Portland, OR
    • Jaguar version 4.0; Schrödinger Inc.: Portland, OR, 1999.
    • (1999) Jaguar version 4.0
  • 18
    • 0004576860 scopus 로고    scopus 로고
    • There is a simple procedure for scaling the raw calculated values (Martin, J.M.L.; El-Yazal, J.; Francois, J.-P. J. Phys. Chem. 1996, 100, 15358-15367) that accounts for anharmonicities provided that no strong Fermi resonances exist. We use ratios of computed to experimental frequencies of anthracene and phenanthrene as the desired scaling factors and report that they cluster in three groups: an average ratio of 0.956 for the C-H stretches; an estimated ratio of 0.973 for the in-plane bends; and an average ratio of 0.987 for the low-frequency in-plane vibrations. These scaling factors are then applied to the raw calculated frequencies of other molecules.
    • (1996) J. Phys. Chem. , vol.100 , pp. 15358-15367
    • Martin, J.M.L.1    El-Yazal, J.2    Francois, J.-P.3
  • 32
    • 0004041467 scopus 로고    scopus 로고
    • John Wiley & Sons Ltd: Chichester, U.K.
    • Hollas, J.M. Modern Spectroscopy, 3rd ed.; John Wiley & Sons Ltd: Chichester, U.K., 1996; p 270.
    • (1996) Modern Spectroscopy, 3rd ed. , pp. 270
    • Hollas, J.M.1


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.