TY - JOUR
T1 - Perturbation theory approach to tunneling
T2 - Direct and resonance transmission in super-exchange models
AU - Galperin, Misha
AU - Segal, Dvira
AU - Nitzan, Abraham
PY - 1999/7/22
Y1 - 1999/7/22
N2 - In this paper we examine, within simple models, different approaches to computing tunneling probabilities in super-exchange models of electron transfer. The relationship between tunneling calculations that use scattering theory type formalisms and approaches based on standing waves, which are more closely related to electron transfer between bound donor and acceptor states, is established. Transmission probabilities computed by using truncated basis representations are compared to exact analytical or numerical results for one- and two-dimensional models. We find that while resonance tunneling is well approximated by truncated basis approaches, computing deep tunneling using such basis sets can lead to large errors. Implications for calculations of bridge assisted electron transfer are discussed.
AB - In this paper we examine, within simple models, different approaches to computing tunneling probabilities in super-exchange models of electron transfer. The relationship between tunneling calculations that use scattering theory type formalisms and approaches based on standing waves, which are more closely related to electron transfer between bound donor and acceptor states, is established. Transmission probabilities computed by using truncated basis representations are compared to exact analytical or numerical results for one- and two-dimensional models. We find that while resonance tunneling is well approximated by truncated basis approaches, computing deep tunneling using such basis sets can lead to large errors. Implications for calculations of bridge assisted electron transfer are discussed.
UR - http://www.scopus.com/inward/record.url?scp=0001415743&partnerID=8YFLogxK
U2 - 10.1063/1.479416
DO - 10.1063/1.479416
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AN - SCOPUS:0001415743
SN - 0021-9606
VL - 111
SP - 1569
EP - 1579
JO - Journal of Chemical Physics
JF - Journal of Chemical Physics
IS - 4
ER -