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

0353916 - ÚOCHB 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. E-ISSN 1793-6888
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