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Volumn 114, Issue 29, 2010, Pages 7661-7670

Nonadiabatic simulations of exciton dissociation in poly-p- phenylenevinylene oligomers

Author keywords

[No Author keywords available]

Indexed keywords

CHARGE CARRIER PHOTOGENERATION; CHARGE SEPARATION PROCESS; ENERGY TRANSFER DYNAMICS; EXCITED-STATE DYNAMICS; EXCITON DISSOCIATION; EXTERNAL ELECTRIC FIELD; FLUORESCENCE QUENCHING; MOLECULAR MECHANISM; NON-ADIABATIC; POLARON HOPPING; POLARON PAIRS; POLY-P-PHENYLENEVINYLENE; POLYMER SYSTEMS; THERMALLY DRIVEN; TIME-SCALES;

EID: 77954950114     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp103446z     Document Type: Article
Times cited : (44)

References (61)
  • 16
    • 77954944125 scopus 로고    scopus 로고
    • note
    • Further discussion about the use of these terms to describe the excited states of disordered media can be found in ref 4 and references therein.
  • 34
    • 77954921804 scopus 로고    scopus 로고
    • note
    • For reference, PPV and MEH-PPV typically have conjugation lengths on the order of 10 repeat units, though it was recently shown (ref 6) that even relatively short PPV-type oligomers can adopt highly nonplanar configurations, leading to single-molecule emission behavior typically attributed to chromophore aggregation.
  • 47
    • 77954926188 scopus 로고    scopus 로고
    • note
    • Fully adiabatic dynamics forbids electronic transitions, an important component of excited state relaxation, and Ehrenfest dynamics evolves the quantum subsystem into a superposition state, giving unphysical asymptotic results (see refs 48 and 49).
  • 54
    • 77954913643 scopus 로고    scopus 로고
    • note
    • We use a fourth-order Runge-Kutta algorithm to integrate the time-dependent Schrodinger equation with 1000 intermediate time steps.
  • 58
    • 77954915261 scopus 로고    scopus 로고
    • note
    • The nonequilibrium ensemble averages presented in the table, indicated by overbars, are calculated as an average over time in each trajectory and then averaged over the trajectories within an ensemble.
  • 61
    • 77954918552 scopus 로고    scopus 로고
    • System renderings made with PyMOL, W.L. DeLano
    • System renderings made with PyMOL, W.L. DeLano, http://www.pymol.org.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.