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000011460 0247_ $$2DOI$$a10.1016/j.chemphys.2010.07.034
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000011460 084__ $$2WoS$$aChemistry, Physical
000011460 084__ $$2WoS$$aPhysics, Atomic, Molecular & Chemical
000011460 1001_ $$0P:(DE-HGF)0$$aSzymczak, J.J.$$b0
000011460 245__ $$aThe effect of hydration on the photo-deactivation pathways of 4-aminopyrimidine
000011460 260__ $$aAmsterdam [u.a.]$$bElsevier Science$$c2010
000011460 300__ $$a110 - 117
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000011460 440_0 $$09841$$aChemical Physics$$v375$$x0301-0104$$y1
000011460 500__ $$aThis work was supported by the Austrian Science Fund within the framework of the Special Research Programs F16 (Advanced Light Sources) and F41 (ViCoM) and Project P18411-N19. Computer time at the Vienna Scientific Cluster (Project Nos. 70019 and 70151) and the Wroclaw Centre for Networking and Supercomputing at Wroclaw University of Technology are gratefully acknowledged.
000011460 520__ $$aThe influence of water on the photo-deactivation process of 4-aminopyrimidine has been investigated by means of microsolvation and continuum solvation models. Two- and four-water models were used for the former purpose. Vertical excitations, stationary points on the first excited singlet surface, conical intersections (minima on the crossing seam) and reaction paths have been investigated at the state-averaged complete active space self-consistent field (CASSCF) and multistate CAS perturbation theory to second order (MS-CASPT2) levels of theory. A destabilizing effect of 0.2-0.3 eV has been observed for n pi* states while the pi pi* state is almost unaffected. The two-water model gives already a good representation of hydration effects, especially when combined with the continuum model. A small enhancement of energy barriers (similar to 0.1 eV) is observed leading to the conclusion that the photodynamics of 4-aminopyrimidine should be affected only little by these solvent effects. (C) 2010 Elsevier B.V. All rights reserved.
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000011460 65320 $$2Author$$aExcited states
000011460 65320 $$2Author$$aHydrogen bonds
000011460 65320 $$2Author$$aMicrosolvation
000011460 65320 $$2Author$$aContinuum solvation
000011460 65320 $$2Author$$aReaction path
000011460 65320 $$2Author$$aConical intersection
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000011460 7001_ $$0P:(DE-Juel1)132204$$aMüller, T.$$b1$$uFZJ
000011460 7001_ $$0P:(DE-HGF)0$$aLischka, H.$$b2
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000011460 8567_ $$uhttp://dx.doi.org/10.1016/j.chemphys.2010.07.034
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