370
T. Simon et al.
Table 20.2 Partial overlap
integrals between molecular
orbitals
Poly-GC: Base pair correlations
IN\OUT
G-type 1
G-type 2
G-type 3
G-type 4
C-type 1
0.0011
0.0008
0.0002
0
C-type 2
0.0007
0.0012
0
0.0002
C-type 3
0.0163
0
0.0012
0.0008
C-type 4
0
0.0163
0.0007
0.0011
Poly-GC: Strand correlations
IN\OUT
G-type 1
G-type 2
G-type 3
G-type 4
C-type 1
0
0
0.0034
0
C-type 2
0
0
0
0.0034
C-type 3
0.0031
0
0
0
C-type 4
0
0.0031
0
0
Poly-TA: Base pair correlations
IN\OUT
G-type 1
G-type 2
G-type 3
G-type 4
A-type 1
0.0171
0.0026
0.0098
0
A-type 2
0.0021
0.0183
0
0.0098
A-type 3
0.0427
0
0.0183
0.0026
A-type 4
0
0.0427
0.0021
0.0171
Poly-TA: Strand correlations
IN\OUT
G-type 1
G-type 2
G-type 3
G-type 4
A-type 1
0
0
0.0039
0
A - t y p e 2
0
0
0
0 . 0039
A-type 3
0.003
0
0
0
A-type 4
0
0.003
0
0
base pair correlations in this case. While the details should depend strongly on the
sequence and on the type of correlations, we point out that similar nodal structures,
and thus larger partial overlaps, are more likely to occur for more compact subspaces
as in the case of base pair correlations. We therefore speculate that baths with short
range correlations are more significant than baths with long range correlations in
promoting inelastic charge transport through the types of sequences studied above.
20.7 Conclusions
The effect of nuclear baths correlations on charge transport through models of DNA
junctions was studied using a reduced density matrix formulation. Different types