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  • Articles  (2)
  • American Institute of Physics (AIP)  (2)
  • 1
    Electronic Resource
    Electronic Resource
    Electron transfer through fluctuating bridges: On the validity of the superexchange mechanism and time-dependent tunneling matrix elements (2001)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 115 (2001), S. 9444-9462 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The superexchange mechanism of electron-transfer reactions is studied for time-dependent donor–bridge–acceptor systems. It is shown that superexchange may not be a relevant mechanism in a situation where donor and acceptor states are off-resonant to the bridge with an energy gap much greater than KBT. The competing mechanism in this case involves coherent through-bridge transfer. Methods for estimating its contribution to the electron-transfer probability are presented. It is also shown that the superexchange component of the electron-transfer probability can generally be described by a time-dependent two-state effective Hamiltonian. The off-diagonal element of this Hamiltonian is a generalized superexchange matrix element applicable to time-dependent donor–bridge–acceptor systems. It is nonperturbative and should be used to compute time-dependent superexchange pathways. The derivation of the effective Hamiltonian also applies to time-dependent superexchange systems with multiple donor (acceptor) states. All calculations are carried out on azurin and they involve molecular dynamics simulations coupled to electronic-structure/dynamics calculations using the complete neglect of differential overlap method. © 2001 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.1412874
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  • 2
    Electronic Resource
    Electronic Resource
    Bridge-mediated electronic interactions: Differences between Hamiltonian and Green function partitioning in a non-orthogonal basis (1996)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 104 (1996), S. 9473-9481 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: An analysis of the partitioning (projection) technique is given with emphasis on non-orthogonal basis sets. The general expression for the effective Hamiltonian obtained via Löwdin partitioning of the Schrödinger equation is discussed in the context of semi-empirical theories and electron transfer matrix elements. Numerous pitfalls in calculations of matrix elements are pointed out. More importantly, it is shown that contrary to the case of an orthogonal basis, for a non-orthogonal basis Löwdin partitioning of the Schrödinger equation and partitioning of the Green function equation are not equivalent. The latter method provides a more general prescription for deriving effective Hamiltonians. Such Hamiltonians reproduce the full propagation in the partitioned subspace. © 1996 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.471690
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