2015
DOI: 10.1039/c5cp01190f
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Vibronic couplings and coherent electron transfer in bridged systems

Abstract: A discrete state approach to the dynamics of coherent electron transfer processes in bridged systems, involving three or more electronic states, is presented. The approach is based on a partition of the Hilbert space of the time independent basis functions in subspaces of increasing dimensionality, which allows for checking the convergence of the time dependent wave function.Vibronic coupling are determined by Duschinsky analysis carried out over the normal modes of the redox partners obtained at high DFT comp… Show more

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Cited by 27 publications
(26 citation statements)
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References 117 publications
(207 reference statements)
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“…Indeed, in realistic systems the fluctuation of the couplings due to the low frequency motion of the environment can be rather large, often of the same order of magnitude of the coupling itself. This is believed to be a common feature in organic semi-condutor materials and also of charge migration processes in DNA, 67,68 having important implications for a proper description of the charge-carrier mobility. 37,69,70 In this model, the strength λ of the system-bath interaction (see eq.…”
Section: Application To Dissipative Exciton-polaron Dynamicsmentioning
confidence: 98%
“…Indeed, in realistic systems the fluctuation of the couplings due to the low frequency motion of the environment can be rather large, often of the same order of magnitude of the coupling itself. This is believed to be a common feature in organic semi-condutor materials and also of charge migration processes in DNA, 67,68 having important implications for a proper description of the charge-carrier mobility. 37,69,70 In this model, the strength λ of the system-bath interaction (see eq.…”
Section: Application To Dissipative Exciton-polaron Dynamicsmentioning
confidence: 98%
“…Hole transport properties, oxidation potentials, trapping efficiencies and several other properties of oxidized DNA can be addressed by the tight binding (TB) Hamiltonian commonly used for the dynamics of charge transport [34,54,116,117,118,119,120,121,122,123]:scriptH=εL|〉L〈|L+n=1L1εn|〉n〈|n+()Jn,n+1nn+1+normalH.normalc..…”
Section: Electronic Couplingsmentioning
confidence: 99%
“…Only the normal modes that are effectively coupled to hole transfer vibrations, i.e., the modes which are allowed to change their quantum number during the transition, are included in computations. Active modes are selected according to Duschinsky’s transformation, as the ones giving rise to the largest displacement of geometrical coordinates upon electronic excitation [121,134].…”
Section: The Dynamics Of Hole Transfer In Dnamentioning
confidence: 99%
“…(i) It became possible to include into “system” dozens of relevant quantum degrees of freedom and to evaluate the dynamics of such an extended system numerically exactly, assuming that the influence of the remaining quantum modes (the environment) can be neglected on the timescale of interest. This approach is represented by the multiconfiguration time‐dependent Hartree (MCTDH) method and its multilayer extension (ML‐MCTDH) as well as other variational basis set methods able to solve multidimensional Schrödinger equation.…”
Section: Introductionmentioning
confidence: 99%