A Comparison of Through-Space and Through-Bond Coupling for Tunneling in Alkane Chains
We present results from a series of ab initio calculations that investigate the relative efficiency of tunneling via through-bond and through-space interactions. We use model systems and methods ranging from Hartree–Fock theory to coupled cluster singles and doubles and show that while the through-space coupling decays more rapidly with distance than does through-bond coupling, the prefactor to the exponential decay for through-space coupling is considerably larger than has been previously supposed. The implications of these results are then discussed.
© 2004 Published by Elsevier B.V.
Emily Cukier, Robert J. Cave, A comparison of through-space and through-bond coupling for tunneling in alkane chains, Chemical Physics Letters, Volume 402, Issues 1–3, 24 January 2005, Pages 186-191, ISSN 0009-2614, http://dx.doi.org/10.1016/j.cplett.2004.11.127. (http://www.sciencedirect.com/science/article/pii/S0009261404019177)