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Volumn 114, Issue 29, 2010, Pages 7677-7681

Ultrafast potential energy surface softening of one-dimensional organic conductors revealed by picosecond time-resolved laue crystallography

Author keywords

[No Author keywords available]

Indexed keywords

CHLORANIL; CRYSTALLINE SYSTEMS; DYNAMICAL PROCESS; EQUILIBRIUM STRUCTURES; INTENSITY CHANGE; ONE-DIMENSIONAL ORGANIC CONDUCTORS; OPTICAL PULSE; PHOTO-INDUCED; PICOSECOND TIME; PRECURSOR STATE; STRUCTURAL DATA; TETRATHIAFULVALENES; THERMAL PROCESS; TIME-RESOLVED; ULTRA-FAST;

EID: 77954909976     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp104081b     Document Type: Article
Times cited : (10)

References (20)
  • 15
    • 0004150157 scopus 로고    scopus 로고
    • University of Goettingen: Germany
    • Sheldrick, G. M. SHELXL97; University of Goettingen: Germany, 1997.
    • (1997) SHELXL97
    • Sheldrick, G.M.1
  • 18
    • 0004133516 scopus 로고    scopus 로고
    • Gaussian Inc.: Pittsburgh, PA
    • Frisch, M. J.; et al. Gaussian 98; Gaussian Inc.: Pittsburgh, PA, 1998.
    • (1998) Gaussian 98
    • Frisch, M.J.1
  • 20
    • 77954916866 scopus 로고    scopus 로고
    • note
    • The model is based on a quantum chemical simulations of the potential and vibrational modes of neutral and ionic TTF-CA dimer and tetramer units. For the DFT simulations the Gaussian 98 program package (B3LYP, 6-31 G basis set) (18) has been used. It should be noted that stationary infrared measurements reveal that the active modes supporting the equilibrium neutral-to-ionic phase transition are strongly affected by vibronic and electron-phonon couplings. (19) From the softening of the potential energy hypersurface in the coordinates describing oscillations with strong vibronic couplings, we estimate a possible increase of the displacement of the sulfur atom by maximally 0.1 Å for TTF-CA in the excited state.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.