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Nonadiabatic Excited-State Dynamics with Hybrid ab Initio Quantum-Mechanical/Molecular-Mechanical Methods: Solvation of the Pentadieniminium Cation in Apolar Media
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SYSNO ASEP 0353649 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title Nonadiabatic Excited-State Dynamics with Hybrid ab Initio Quantum-Mechanical/Molecular-Mechanical Methods: Solvation of the Pentadieniminium Cation in Apolar Media Author(s) Ruckenbauer, M. (AT)
Barbatti, M. (AT)
Müller, T. (DE)
Lischka, Hans (UOCHB-X)Number of authors 4 Source Title Journal of Physical Chemistry A. - : American Chemical Society - ISSN 1089-5639
Roč. 114, č. 25 (2010), s. 6757-6765Number of pages 9 s. Language eng - English Country US - United States Keywords Nonadiabatic excited-state dynamics ; hybrid methods ; multireference methods ; penta-2,4-dien-1-iminium cation (PSB3) ; 4-methyl-penta-2,4-dien-1- iminium cation (MePSB3) Subject RIV CF - Physical ; Theoretical Chemistry CEZ AV0Z40550506 - UOCHB-X (2005-2011) UT WOS 000278981900004 DOI 10.1021/jp103101t Annotation A new implementation of nonadiabatic excited-state dynamics using hybrid methods is presented. This approach is aimed at the simulation of photoexcited molecules in solution. The chromophore is treated at the ab initio level, and its interaction with the solvent is approximated by point charges within the electrostatic embedding approach and by a Lennard-Jones potential for the nonbonded interactions. Multireference configuration interaction (MRCI) and multiconfiguration self-consistent field (MCSCF) methods can be used. Dynamics of penta-2,4-dien-1-iminium (PSB3) and 4-methyl-penta-2,4-dien-1- iminium cations (MePSB3) was investigated in gas phase and in n-hexane solution. The excited-state (S1) lifetime and temporal evolution of geometrical parameters were computed. In the case of PSB3 the n-hexane results resemble closely the gas phase data. MePSB3 shows an extension of lifetime due to steric hindering of the torsion around the central bond because of solute-solvent interactions. 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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