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Volumn 109, Issue 3, 1998, Pages 1025-1040

Vibronic structure of the valence π-photoelectron bands in furan, pyrrole, and thiophene

Author keywords

[No Author keywords available]

Indexed keywords


EID: 22244452362     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.476645     Document Type: Article
Times cited : (77)

References (61)
  • 27
    • 22244445811 scopus 로고    scopus 로고
    • s)
    • s).
  • 52
    • 22244457968 scopus 로고    scopus 로고
    • Results of Morcillo and Orza, as quoted in Ref. 36
    • Results of Morcillo and Orza, as quoted in Ref. 36.
  • 54
    • 22244445486 scopus 로고    scopus 로고
    • The observed overall shift of the theoretical spectrum with respect to the experimental one results from an error in the calculated vertical ionization energies (Sec. IIIC). This kind of disagreement is disregarded in the present paper as the absolute energy values are only of a minor importance for our study of vibrational excitations. For the same reason the overall shift acquired by the spectra computed in different approximations is also not discussed in the following. The compared spectral envelopes are aligned everywhere so as to ensure their maximal coincidence
    • The observed overall shift of the theoretical spectrum with respect to the experimental one results from an error in the calculated vertical ionization energies (Sec. IIIC). This kind of disagreement is disregarded in the present paper as the absolute energy values are only of a minor importance for our study of vibrational excitations. For the same reason the overall shift acquired by the spectra computed in different approximations is also not discussed in the following. The compared spectral envelopes are aligned everywhere so as to ensure their maximal coincidence.
  • 55
    • 22244485027 scopus 로고    scopus 로고
    • The theoretical approach of Takeshita et al. (Refs. 9 10 11) is based on the separate description of the initial and final electronic states. It, therefore, accounts for the changes in the normal coordinates and vibrational frequencies due to ionization. In the case of simple Poisson intensity distributions the final-state vibrational frequencies are assumed to be the same as in the electronic ground state
    • The theoretical approach of Takeshita et al. (Refs. 9 10 11) is based on the separate description of the initial and final electronic states. It, therefore, accounts for the changes in the normal coordinates and vibrational frequencies due to ionization. In the case of simple Poisson intensity distributions the final-state vibrational frequencies are assumed to be the same as in the electronic ground state.
  • 56
    • 22244443692 scopus 로고    scopus 로고
    • Because our calculations are performed in the diabatic basis where the final states are described by Eqs. (2.1) and (2.6), the interpretation of the results represents a difficult task. Even when the actual physical situation is simple (e.g., when the adiabatic approximation holds) we have to resort to additional considerations to aid the assignment. A rigorous theoretical approach would be to transform the results to the adiabatic basis which is, however, not feasible for computational reasons
    • Because our calculations are performed in the diabatic basis where the final states are described by Eqs. (2.1) and (2.6), the interpretation of the results represents a difficult task. Even when the actual physical situation is simple (e.g., when the adiabatic approximation holds) we have to resort to additional considerations to aid the assignment. A rigorous theoretical approach would be to transform the results to the adiabatic basis which is, however, not feasible for computational reasons.
  • 57
    • 22244459854 scopus 로고    scopus 로고
    • ′ (Ref. 12).
    • ′ (Ref. 12).
  • 58
    • 22244450048 scopus 로고    scopus 로고
    • s≫1.
    • s≫1.
  • 59
    • 22244464213 scopus 로고    scopus 로고
    • The form of the lower adiabatic surface has been investigated within the present vibronic coupling model using relations derived in Ref. 12
    • The form of the lower adiabatic surface has been investigated within the present vibronic coupling model using relations derived in Ref. 12.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.