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Torsional Potentials and Fulldimensional Simulation of Electronic Absorption Spectra of para-Phenylenevinylene Oligomers Using Semiempirical Hamiltonians
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SYSNO ASEP 0353916 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title Torsional Potentials and Fulldimensional Simulation of Electronic Absorption Spectra of para-Phenylenevinylene Oligomers Using Semiempirical Hamiltonians Author(s) Lukeš, V. (SK)
Šolc, R. (SK)
Barbatti, M. (AT)
Lischka, Hans (UOCHB-X)
Kauffmann, H. F. (AT)Number of authors 5 Source Title Journal of Theoretical & Computational Chemistry - ISSN 0219-6336
Roč. 9, č. 1 (2010), s. 249-263Number of pages 15 s. Language eng - English Country SG - Singapore Keywords density functional theory ; poly(para-phenylene vinylene) ; excitation-energies ; excited-states ; dynamics Subject RIV CF - Physical ; Theoretical Chemistry CEZ AV0Z40550506 - UOCHB-X (2005-2011) UT WOS 000278091800003 DOI 10.1142/S0219633610005645 Annotation 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. Workplace Institute of Organic Chemistry and Biochemistry Contact asep@uochb.cas.cz ; Kateřina Šperková, Tel.: 232 002 584 ; Viktorie Chládková, Tel.: 232 002 434 Year of Publishing 2011
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