Energy band structure calculations for poly (A-T) and poly (G-C) in the semiempirical SCF LCAO crystal orbital approximation

Avery, John; Packer, J. C.; Ladik, J.; Biczó, G.

doi:10.1016/0022-2852(69)90099-x

Cited by 33 publications

(2 citation statements)

References 8 publications

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“…Because the reference ground-state energy of the crystal Eo is the same in both versions K and P, we find that the wave functions pfljt'(k) correspond to lower total energies of the ionized crystal than do the determinantal wave functions Kflj+)(k). The latter functions, being the Koopmans functions for the ionized crystal, may be regarded as approximate HF wave functions for this system, because the relaxation effects vanish in the HF theory for infinite crystals [32]. Our final conclusion is that some of the electronic-correlation effects are taken into account in version P of the MEMTB method for hole bands.…”

Section: Evaluation Of Correlation Corrections To the One-electron Homentioning

confidence: 96%

Molecular tight‐binding method. I. Many‐electron method for hole bands of molecular crystals

Stolarczyk¹

1982

Int J of Quantum Chemistry

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A method for calculating ab initio electronic excitation energies of molecular crystals, based on a many-electron tight-binding approximation, is described. The method follows Frenkel's model for excitons and allows a many-electron treatment of the band-structure problem of molecular crystals. The case of hole bands is studied in detail and various versians of the method are considered. A computational scheme is proposed, in which approximate correlation corrections to the HFR matrix equations of the one-electron LCMO method are calculated. The main effects contributing to these corrections are the effect of relaxation of a molecular ion, the effect of intramolecular electroniccorrelation change, and the effect of polarization of the remaining molecules in a crystal. The method developed in the present paper is applied to calculation of the hole bands of the HCP helium crystal.

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Section: Evaluation Of Correlation Corrections To the One-electron Homentioning

confidence: 96%

Molecular tight‐binding method. I. Many‐electron method for hole bands of molecular crystals

Stolarczyk¹

1982

Int J of Quantum Chemistry

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“…The PPP and all-valence electron band structure calculations of the homopolynucleotides and of the sugar-phosphate backbone (poly(SP)) has been desscribed previously [l-31 as well as the PPP co results for the poly(base pairs) [4] and of the more complicated periodic DNA models containing two different base pairs in the elementary cell [ S ] . (For a review of the methods used and the results obtained see also [6].)…”

Section: Introductionmentioning

confidence: 99%

Toward the electronic structure of real DNA

Ladik

2009

Int. J. Quantum Chem.

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To assess the effect of the electric field produced by the PO; -K + double layer on the band structure of the homopolynucleotides, CND0/2 and MIND0/2 co calculations have been performed for these systems using a point charge potential for the ions. The results show a considerable broadening of the physically interesting bands.A comparison of the band structures of the polynucleotides with that of a two-dimensional polyglycine network indicates the possibility of a charge transfer from the polypeptide chain to the sugarphosphate chain and suggests a mechanism of both electronic and hole conduction in a nucleoprotein. Finally some methods to treat the electronic structure of aperiodic DNA are discussed, and a new procedure for taking into account the effect of a cluster of impurities or defects on the band structure of periodic DNA models is briefly outlined.

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Energy bands in DNA

Ladik¹

2009

Int. J. Quantum Chem.

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In the first part of this review paper on energy band calculations of different periodic DNA models the generalization of the different LCAO schemes to solids with arbitrary number of orbitals within the elementary cell is outlined. The tight binding approximation and the semi-empirical SCF LCAO (Pariser-Parr-Pople) crystal orbital approximations which have been applied for the calculations, are described in somewhat more detail. Further the possibility of ab initio calculations on periodic DNA models is discussed.According to the obtained results in the cases of homopolynucleotides and of the poly(A-T) and poly(G-C) systems the energy bands are fairly broad, while in the cases of more complicated periodic DNA models they are rather narrow. Finally the small effect of water and the very strong effect of Mg2+ ion impurities, respectively, on the band structure of poly (G-C) are discussed.

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Energy band structure calculations for poly (A-T) and poly (G-C) in the semiempirical SCF LCAO crystal orbital approximation

Cited by 33 publications

References 8 publications

Molecular tight‐binding method. I. Many‐electron method for hole bands of molecular crystals

Molecular tight‐binding method. I. Many‐electron method for hole bands of molecular crystals

Toward the electronic structure of real DNA

Energy bands in DNA

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