Journal Article

PreJuSER-11460

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png The effect of hydration on the photo-deactivation pathways of 4-aminopyrimidine

Szymczak, J. J. ; Müller, T.FZJ* ; Lischka, H.

2010
Elsevier Science Amsterdam [u.a.]

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Please use a persistent id in citations: doi:10.1016/j.chemphys.2010.07.034

Abstract: The 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.

Keyword(s): J ; Excited states (auto) ; Hydrogen bonds (auto) ; Microsolvation (auto) ; Continuum solvation (auto) ; Reaction path (auto) ; Conical intersection (auto)

Note: This 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.

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Contributing Institute(s):

1. Jülich Supercomputing Centre (JSC)

Research Program(s):

1. Scientific Computing (FUEK411) (FUEK411)
2. 411 - Computational Science and Mathematical Methods (POF2-411) (POF2-411)

Appears in the scientific report 2010

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