Počet záznamů: 1

Torsional Potentials and Fulldimensional Simulation of Electronic Absorption Spectra of para-Phenylenevinylene Oligomers Using Semiempirical Hamiltonians

  1. 1.
    0353916 - UOCHB-X 2011 RIV SG eng J - Článek v odborném periodiku
    Lukeš, V. - Šolc, R. - Barbatti, M. - Lischka, Hans - Kauffmann, H. F.
    Torsional Potentials and Fulldimensional Simulation of Electronic Absorption Spectra of para-Phenylenevinylene Oligomers Using Semiempirical Hamiltonians.
    Journal of Theoretical & Computational Chemistry. Roč. 9, č. 1 (2010), s. 249-263 ISSN 0219-6336
    Výzkumný záměr: CEZ:AV0Z40550506
    Klíčová slova: density functional theory * poly(para-phenylene vinylene) * excitation-energies * excited-states * dynamics
    Kód oboru RIV: CF - Fyzikální chemie a teoretická chemie
    Impakt faktor: 0.800, rok: 2010

    A systematic study of torsional potential curves in electronic ground state based on second-order Moller-Plesset energy (MP2), density functional theory (DFT), and Austin mode 1 (AM1) methods is presented for para-phenylenevinylene oligomers constructed from two to four aromatic rings. The semiempirical AM1 approach gives the correct location of potential energy minima in comparison with the reference MP2 calculations and literature data.
    Trvalý link: http://hdl.handle.net/11104/0006247