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Tight-binding molecular dynamics approximation

Rose and Benjamin (see also Halley and Hautman ) utilized molecular dynamic simulations to compute the free energy function for an electron transfer reaction, Fe (aq) + e Fe (aq) at an electrodesolution interface. In this treatment, Fe (aq) in water is considered to be fixed next to a metal electrode. In this tight-binding approximation, the electron transfer is viewed as a transition between two states, Y yand Pf. In Pj, the electron is at the Fermi level of the metal and the water is in equilibrium with the Fe ion. In Pf, the electron is localized on the ion, and the water is in equilibrium with the Fe" ions. The initial state Hamiltonian H, is expressed as... [Pg.89]

See other pages where Tight-binding molecular dynamics approximation is mentioned: [Pg.223]    [Pg.251]    [Pg.818]    [Pg.943]    [Pg.6]    [Pg.1]    [Pg.174]    [Pg.75]    [Pg.27]    [Pg.285]    [Pg.438]    [Pg.383]    [Pg.120]    [Pg.312]    [Pg.30]    [Pg.438]    [Pg.662]    [Pg.395]    [Pg.332]    [Pg.131]    [Pg.18]    [Pg.288]    [Pg.315]    [Pg.133]    [Pg.197]    [Pg.415]    [Pg.418]    [Pg.161]    [Pg.106]    [Pg.110]    [Pg.130]   
See also in sourсe #XX -- [ Pg.693 , Pg.694 ]



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