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The theory of currents through small bridge molecules
Author(s) -
Burrows B. L.,
Amos A. T.
Publication year - 2007
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.21345
Subject(s) - bridge (graph theory) , transient (computer programming) , work (physics) , period (music) , physics , current (fluid) , quantum , scattering , steady state (chemistry) , molecule , quantum mechanics , statistical physics , chemistry , thermodynamics , computer science , medicine , acoustics , operating system
A model to treat the theory of currents through small bridge molecules connected to leads is constructed using the time‐dependent Schrödinger equation and the wide‐band approximation to treat the leads. It is shown that the behaviour of the current through the bridge may be summarized by considering three time periods: a transient period, a quasi‐steady ‐state period and a decaying period. The results obtained are compared with previous work and in particular it is shown that, under reasonable assumptions, they are in accord with the more conventional time‐independent scattering theory approaches in the steady‐state period. Illustrative calculations are presented for both chain and ring bridge molecules. © 2007 Wiley Periodicals, Inc. Int J Quantum Chem, 2007