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The effect of electric field on the electronic structure of DNA. I. Calculation of the polarizability and of the permanent dipole moment for the nucleotide bases and base pairs
Author(s) -
Seprödi L.,
Biczó G.,
Ladik J.
Publication year - 1969
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.560030509
Subject(s) - polarizability , dipole , diagonal , base pair , moment (physics) , chemistry , field (mathematics) , electric field , base (topology) , tensor (intrinsic definition) , helix (gastropod) , molecular physics , dna , computational chemistry , physics , molecule , quantum mechanics , geometry , mathematics , mathematical analysis , ecology , biochemistry , snail , pure mathematics , biology
Abstract Generalizing the method of Hirschfelder, Curtiss and Bird for the calculation of the polarizability of molecules, we have calculated both the diagonal and off‐diagonal polarizability tensor elements of the nucleotide bases and base pairs. In the course of calculations also the components of the permanent dipole moments have been computed for these systems. On the basis of the results obtained we have determined also the critical field strengths necessary to break off a base pair and thus to induce the unwinding of the DNA double helix. According to the data obtained, a field strength of the order 10 8 V/cm can induce the unwinding of DNA if its direction lies in the plane of the base pairs.