Literature DB >> 22457957

Application of time-independent cumulant expansion to calculation of Franck-Condon profiles for large molecular systems.

Joonsuk Huh1, Robert Berger.   

Abstract

In this contribution, advantages and disadvantages of the time-independent and time-dependent approaches for Franck-Condon profile calculations are discussed within the displaced-distorted-rotated harmonic oscillator approximation. Particular strengths and prospects of a previously developed time-independent cumulant expansion in the calculation of a Franck-Condon profile for UV/Vis absorption spectra are demonstrated for the specific case of the S0(1Ag) --> S1(1B3u) transition of terrylene at various temperatures.

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Year:  2011        PMID: 22457957     DOI: 10.1039/c0fd00014k

Source DB:  PubMed          Journal:  Faraday Discuss        ISSN: 1359-6640            Impact factor:   4.008


  2 in total

1.  A robust and effective time-independent route to the calculation of Resonance Raman spectra of large molecules in condensed phases with the inclusion of Duschinsky, Herzberg-Teller, anharmonic, and environmental effects.

Authors:  Franco Egidi; Julien Bloino; Chiara Cappelli; Vincenzo Barone
Journal:  J Chem Theory Comput       Date:  2014-01-14       Impact factor: 6.006

2.  Cumulant expansion for fast estimate of non-Condon effects in vibronic transition profiles.

Authors:  Joonsuk Huh; Robert Berger
Journal:  Sci Rep       Date:  2017-12-14       Impact factor: 4.379

  2 in total

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