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Hopping conductivity in nucleotide base stacks *
Author(s) -
Ladik J.,
Ye Y.J.
Publication year - 2001
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.1117
Subject(s) - conductivity , nucleotide , basis set , base (topology) , basis (linear algebra) , phonon , lambda , condensed matter physics , quantum , chemistry , saturation (graph theory) , physics , molecular physics , quantum mechanics , density functional theory , mathematics , combinatorics , mathematical analysis , geometry , biochemistry , gene
The frequency‐dependent complex hopping conductivities of single nucleotide base stacks and base pair stacks were calculated on the following basis: (1) The determination of the density of states of these disordered systems with the help of the matrix block negative counting method. (2) Using the inverse iteration technique, the Anderson localization of the one‐electron functions belonging to the physically interesting levels were computed. (3) With the help of the latter quantities the hopping frequencies corresponding to the relative motion of the base pairs with respect to each other (acoustic phonons) were determined. (4) Finally, using a random‐walk theory the frequency‐dependent complex conductivities [σ(ω)] were computed. The |σ(ω)|−ω curves show a saturation at ω≈10 10 s −1 . The |σ(ω)|'s have the values in the base pairs case (taking into account the role of the sugar–phosphate backbone, basis set, and correlation effects) are a few times 1 Ω −1 cm −1 for ω>10 10 s −1 . This room temperature result is in excellent agreement with the energy loss (in a resonant cavity) experiment on lambda phage deoxyribonucleic acid (DNA) of Gruner and co‐workers. © 2001 John Wiley & Sons, Inc. Int J Quantum Chem, 2001