Fragment charge difference method for estimating donor-acceptor electronic coupling: Application to DNA π-stacks

Alexander A. Voityuk, Notker Rösch

Research output: Contribution to journalArticlepeer-review

293 Scopus citations

Abstract

A simple and efficient scheme, the fragment charge difference (FCD) method, for estimating the electronic coupling matrix elements in charge transfer systems was established. The method and its simplified variant at the Hartree-Fock level were applied to several DNA related systems to estimate the electronic coupling in π-stacks of Watson-Crick pair dimers and trimers. The results were compared to those obtained with the generalized Mulliken-Hush procedure (GMH). It was found that both methods, GMH and FCD, effectively treat simultaneously several donor-acceptor sites in DNA fragments where two-state models fail.

Original languageEnglish
Pages (from-to)5607-5616
Number of pages10
JournalJournal of Chemical Physics
Volume117
Issue number12
DOIs
StatePublished - 22 Sep 2002

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