Correlation corrected band structures of homopolypeptides V. B3LYP band structures of 19 homopolypeptides

F. Bogár, J. Ladik

Research output: Contribution to journalArticle

2 Citations (Scopus)

Abstract

An ab initio B3LYP crystal orbital (CO) method was described, to estimate the fundamental gap value of the homopolypeptides in their β pleated sheet conformation. The 2n+1 different k points were used with n=8 and n=10 for complicated side chains, which shifted conduction bands (CB) upwards and valence band (VB) downward. The obtained 6.0-7.0 eV B3LYP gap values were close to the gap values estimated on basis of the measured UV spectra. It was also found that using the admixture of the original Hartree-Fock (HF) exchange in the B3LYP CO method the probable gap values of the homopolypeptides were obtained.

Original languageEnglish
Pages (from-to)47-52
Number of pages6
JournalInternational Journal of Quantum Chemistry
Volume99
Issue number1
DOIs
Publication statusPublished - Jul 15 2004

Fingerprint

Band structure
Crystals
Valence bands
Conduction bands
Conformations
orbitals
admixtures
crystals
conduction bands
valence
estimates

Keywords

  • B3LYP
  • Band structure
  • Fundamental gap
  • Homopolypeptides

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

Cite this

Correlation corrected band structures of homopolypeptides V. B3LYP band structures of 19 homopolypeptides. / Bogár, F.; Ladik, J.

In: International Journal of Quantum Chemistry, Vol. 99, No. 1, 15.07.2004, p. 47-52.

Research output: Contribution to journalArticle

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