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Volumn 121, Issue 5, 1999, Pages 1023-1029

Initial excited-state relaxation of the isolated 11-cis protonated schiff base of retinal: Evidence for in-plane motion from ab initio quantum chemical simulation of the resonance raman spectrum

Author keywords

[No Author keywords available]

Indexed keywords

RETINAL;

EID: 0033540663     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja981719y     Document Type: Article
Times cited : (111)

References (60)
  • 41
    • 36749120357 scopus 로고
    • The vibrational frequencies at nonstationary points (i.e., points with a nonzero energy gradient, such as the MEP points) are obtained from the computed Hessian by projection onto the (n - 1)-dimensional space orthogonal to the gradient. See: (a) Miller, W. H.; Handy, N. C.; Adams J. E. J. Chem. Phys. 1980, 72, 99-112 (b) Truhlar, D. G.; Gordon, M. S. Science 1990, 249, 491-498.
    • (1980) J. Chem. Phys. , vol.72 , pp. 99-112
    • Miller, W.H.1    Handy, N.C.2    Adams, J.E.3
  • 42
    • 0001319144 scopus 로고
    • The vibrational frequencies at nonstationary points (i.e., points with a nonzero energy gradient, such as the MEP points) are obtained from the computed Hessian by projection onto the (n - 1)-dimensional space orthogonal to the gradient. See: (a) Miller, W. H.; Handy, N. C.; Adams J. E. J. Chem. Phys. 1980, 72, 99-112 (b) Truhlar, D. G.; Gordon, M. S. Science 1990, 249, 491-498.
    • (1990) Science , vol.249 , pp. 491-498
    • Truhlar, D.G.1    Gordon, M.S.2
  • 47
    • 0344488002 scopus 로고    scopus 로고
    • note
    • Vibrational frequencies and normal coordinates were computed at the B3LYP/6-31G* level of theory at the CASSCF/6-31G* 10e/10o groundstate geometry. Generally, DFT frequencies compare very well with experimental data. In the present case, however, the force field was evaluated at the CASSCF/6-31G* 10e/10o equilibrium geometry since B3LYP/6-31G* geometry is less satisfactory. This resulted in generally less reliable vibrational frequencies compared to the CASSCF set discussed in the text.
  • 48
    • 0345350381 scopus 로고    scopus 로고
    • note
    • 1 geometry change of the chromophore and are not contaminated by effects of truncations due to the size of the model PSB11.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.