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First principles charge transfer exciton theory of the UV spectrum of DNA
Author(s) -
Suhai S.
Publication year - 1984
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.560260724
Subject(s) - exciton , chemistry , wave function , intramolecular force , molecular physics , quantum mechanics , physics , atomic physics
The Slater–Koster resolvent formalism of exciton theory, as proposed originally by Takeuti, has been applied to calculate charge transfer exciton states and to investigate hypochromism in polynucleotides. As a first step, spatially well localized ab initio Wannier functions ( WFS ) are calculated at the Hartree–Fock level using a two‐phase (inter‐ and intramolecular) localization procedure for the Fourier transformation of the Bloch functions. The single particle energies, entering the Green's function of the polymer, are corrected for electron correlation effects with the help of second order Møller–Plesset ( MP ) perturbation theory. The interelectronic matrix elements, used in the MP calculation as well as in solving the resolvent problem for the excitons, are calculated in terms of the WFS . Singlet‐ and triplet‐excitonic dispersions, oscillator strengths, the possible affects of ions, hydration, and aperiodicity on the exciton spectrum are discussed.