π-Electron Calculations Using the Local Linear-Response Coupled-Cluster Singles and Doubles Theory

Anton B. Zakharov, Vladimir V. Ivanov, Ludwik Adamowicz

Research output: Contribution to journalArticlepeer-review

1 Scopus citations

Abstract

Calculations of electronic excitation energies, electron charge distribution, and optical parameters for π-conjugated oligomeric systems are carried out with a new local semiempirical π-electron variant of the coupled clusters (CC) theory involving single and double excitations. The results obtained in the calculations demonstrate adequate accuracy of the proposed linear-response generalization of the local semiempirical π-electron CC approach employing covalently nonbonded molecules of ethylene as the basis set in the calculation. Limit values corresponding to the infinite system size for the lowest excitation energies for polyenes and for condensed and noncondensed polyfulvenes are obtained.

Original languageEnglish (US)
Pages (from-to)28737-28748
Number of pages12
JournalJournal of Physical Chemistry C
Volume119
Issue number52
DOIs
StatePublished - Dec 31 2015

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Electronic, Optical and Magnetic Materials
  • Surfaces, Coatings and Films
  • Energy(all)

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