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000153302 0247_ $$2ISSN$$a1089-5639
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000153302 037__ $$aFZJ-2014-02945
000153302 041__ $$aEnglish
000153302 082__ $$a530
000153302 1001_ $$0P:(DE-HGF)0$$aRuckenbauer, Matthias$$b0
000153302 245__ $$aNonadiabatic Photodynamics of a Retinal Model in Polar and Nonpolar Environment
000153302 260__ $$aWashington, DC$$bSoc.$$c2013
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000153302 520__ $$aThe nonadiabatic photodynamics of the all-trans-2,4-pentadiene-iminium cation (protonated Schiff base 3, PSB3) and the all-trans-3-methyl-2,4-pentadiene-iminium cation (MePSB3) were investigated in the gas phase and in polar (aqueous) and nonpolar (n-hexane) solutions by means of surface hopping using a multireference configuration-interaction (MRCI) quantum mechanical/molecular mechanics (QM/MM) level. Spectra, lifetimes for radiationless deactivation to the ground state, and structural and electronic parameters are compared. A strong influence of the polar solvent on the location of the crossing seam, in particular in the bond length alternation (BLA) coordinate, is found. Additionally, inclusion of the polar solvent changes the orientation of the intersection cone from sloped in the gas phase to peaked, thus enhancing considerably its efficiency for deactivation of the molecular system to the ground state. These factors cause, especially for MePSB3, a substantial decrease in the lifetime of the excited state despite the steric inhibition by the solvent.
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000153302 7001_ $$0P:(DE-HGF)0$$aBarbatti, Mario$$b1
000153302 7001_ $$0P:(DE-Juel1)132204$$aMüller, Thomas$$b2
000153302 7001_ $$0P:(DE-HGF)0$$aLischka, Hans$$b3$$eCorresponding Author
000153302 773__ $$0PERI:(DE-600)2006031-2$$a10.1021/jp400401f$$gVol. 117, no. 13, p. 2790 - 2799$$n13$$p2790 - 2799$$tThe @journal of physical chemistry <Washington, DC> / A$$v117$$x1520-5215$$y2013
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