Note on the generation of a new basis set for band structure calculations of infinite stacks

F. Bogár, J. Ladik

Research output: Contribution to journalArticle

6 Citations (Scopus)

Abstract

The band structures of a formamide stack (in the DNA B stacking arrangement), as well of cytosine (C) and uracil (U) stacks were calculated at the ab initio Hartree-Fock (HF) level using first a double basis set. The resulting valence and conduction bands were corrected for correlation on the basis of the inverse Dyson equation in the diagonal approximation with a MP2 self-energy taking into account the relaxation effects. It has been found that if one supplements the double ζ basis with one belonging to a 'phantom' molecule (a molecule without nuclear charges and electrons at the midway of the stacking distance, 3.36 A/2 = 1.68 A and at half the rotation angle, 18°) one obtains substantially larger correlation effects and the fundamental gap gets close to the values which can be estimated on the basis of the optical spectra. Most probably this finding will turn out to be important for other stacked systems. (C) 2000 Elsevier Science B.V.

Original languageEnglish
Pages (from-to)445-448
Number of pages4
JournalJournal of Molecular Structure: THEOCHEM
Volume501-502
DOIs
Publication statusPublished - Apr 28 2000

Fingerprint

Uracil
Cytosine
Band structure
Electrons
Molecules
uracil
DNA
supplements
Valence bands
Conduction bands
optical spectrum
molecules
conduction bands
deoxyribonucleic acid
valence
approximation
electrons
formamide
energy

Keywords

  • Hartree-Fock
  • Phantom molecule
  • Sandwich-type dimers

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Computational Theory and Mathematics
  • Atomic and Molecular Physics, and Optics

Cite this

Note on the generation of a new basis set for band structure calculations of infinite stacks. / Bogár, F.; Ladik, J.

In: Journal of Molecular Structure: THEOCHEM, Vol. 501-502, 28.04.2000, p. 445-448.

Research output: Contribution to journalArticle

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