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An effective hamiltonian for hole transfer along B-DNA double strands

2002; Royal Society of Chemistry; Volume: 4; Issue: 24 Linguagem: Inglês

10.1039/b208655g

1463-9084

Guillaume Brunaud, Frédéric Castet, Alain Fritsch, Laurent Ducasse,

Molecular Junctions and Nanostructures

A new electronic effective hamiltonian based on a quantum cell formalism is used to calculate the charge distributions when a single hole is delocalised along B-DNA double strands. This scheme allows one to deal with very large sequences while including electrostatic interactions. The ionisation potentials and electronic distributions are compared to ab initio and experimental results. The hole localisation properties are very sensitive to the modulation of the site energies by electrostatic interactions, which are sequence dependent.