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Volumn 110, Issue 40, 2006, Pages 11411-11423

Excited-state charge transfer at a conical intersection: Effects of an environment

Author keywords

[No Author keywords available]

Indexed keywords

CONICAL INTERSECTION; DIELECTRIC CONTINUUM; EXCITED STATE CHARGE TRANSFER; RETINAL ISOMERIZATION;

EID: 33750304287     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp057569c     Document Type: Article
Times cited : (83)

References (116)
  • 47
    • 33750285616 scopus 로고    scopus 로고
    • note
    • 105) and the bond selectivity is very pronounced, in contrast to the unspecific isomerization in a solvent.
  • 54
    • 33750311389 scopus 로고    scopus 로고
    • note
    • 61
  • 60
    • 33750315331 scopus 로고    scopus 로고
    • note
    • 96.100
  • 64
    • 33750315843 scopus 로고    scopus 로고
    • note
    • 25-indicates that the orbitals localized on neighboring centers have different energies.
  • 65
    • 33750284283 scopus 로고    scopus 로고
    • note
    • 3|AB〉 state is not involved in the processes considered here.
  • 70
    • 33750326243 scopus 로고    scopus 로고
    • note
    • 25 Ethylene therefore belongs to the "weakly heterosymmetric" class of ref 25. By contrast, the parameter δ takes large values for the PSBs.
  • 72
    • 33750300640 scopus 로고    scopus 로고
    • note
    • Note that a more flexible choice of the diabatic basis - in particular, a basis defined so as to feature well-defined charge properties in the nonadiabatic coupling region while simultaneously coinciding with the adiabatic states at the planar geometry - would entail less restrictions on the validity of the two-state model eq 10.
  • 73
    • 33750329490 scopus 로고    scopus 로고
    • note
    • 110 evidence for the key role of the pyramidalization mode has been provided. While the present analysis is restricted to a two-mode model, the model can be readily extended to account for these additional modes.
  • 77
    • 33750289827 scopus 로고    scopus 로고
    • note
    • Reference 68 further introduces an r dependence in the coupling which is not taken into account at the present level of the analysis.
  • 78
    • 33750380345 scopus 로고    scopus 로고
    • note
    • 114
  • 80
    • 33750358744 scopus 로고    scopus 로고
    • note
    • The shift in the CI location entails a corresponding shift in the charge distribution patterns as described in the previous section: Due to the role of the solvent as an additional tuning mode, the pattern of Figures 6-8 is shifted in r but not changed.
  • 82
    • 33750364870 scopus 로고    scopus 로고
    • Related considerations on the role of CI topology have been addressed in refs 36 and 95
    • Related considerations on the role of CI topology have been addressed in refs 36 and 95.
  • 83
    • 33750347619 scopus 로고    scopus 로고
    • For further discussion of these aspects, see ref 115
    • For further discussion of these aspects, see ref 115.
  • 87
    • 33750380892 scopus 로고    scopus 로고
    • note
    • 23,24
  • 88
    • 33750348107 scopus 로고    scopus 로고
    • note
    • 55,56,99,116,84,7 generalized dissipation - i.e., time-dependent frictional effects within a Langevin treatment - needs to be incorporated to fully account for the solvent impact on the reactive process.
  • 106
    • 33750319944 scopus 로고    scopus 로고
    • note
    • 43.46 These findings contradict the expectation that the electrostatic solvent properties should play an important role. The model developed in the present manuscript should contribute to clarifying these issues.
  • 109
    • 33750308032 scopus 로고    scopus 로고
    • note
    • 35 However, as shown in Figure 5b, a slight offset from 6 = 90° can also imply a smooth behavior. Note further that ref 35 associates the g vector with a predominant contribution from the CN stretch mode, and only a minor contribution from the CC stretch.
  • 115
    • 33750379843 scopus 로고    scopus 로고
    • Non-adiabatic effects in chemical dynamics, general discussion
    • Non-Adiabatic Effects in Chemical Dynamics, General Discussion. Faraday Discuss. 2004, 127, 447.
    • (2004) Faraday Discuss. , vol.127 , pp. 447


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.