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On the photophysics and photochemistry of the water dimer
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Theoretical Chemistry.ORCID iD: 0000-0001-7567-8295
2012 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 137, no 24, 244309- p.Article in journal (Refereed) Published
Abstract [en]

The photochemistry of the water dimer irradiated by UV light is studied by means of the complete active space perturbation theory//complete active space self-consistent field (CASPT2//CASSCF) method and accurate computational approaches like as minimum energy paths. Both electronic structure computations and ab initio molecular dynamics simulations are carried out. The results obtained show small shifts relative to a single water molecule on the vertical excitation energies of the dimer due to the hydrogen bond placed between the water donor (W-D) and the water acceptor (W-A). A red-shift and a blue-shift are predicted for the W-D and W-A, respectively, supporting previous theoretical and experimental results. The photoinduced chemistry of the water dimer is described as a process occurring between two single water molecules in which the effect of the hydrogen bond plays a minor role. Thus, the photoinduced decay routes correspond to two photodissociation processes, one for each water molecule. The proposed mechanism for the decay channels of the lowest-lying excited states of the system is established as the photochemical production of a hydrogen-bonded H2O center dot center dot center dot HO species plus a hydrogen H atom.

Place, publisher, year, edition, pages
2012. Vol. 137, no 24, 244309- p.
Keyword [en]
ab initio calculations; excited states; hydrogen bonds; hydrogen production; molecular dynamics method; photodissociation; red shift; SCF calculations; ultraviolet radiation effects; water
National Category
Theoretical Chemistry
URN: urn:nbn:se:uu:diva-190198DOI: 10.1063/1.4772187ISI: 000312832100018OAI: oai:DiVA.org:uu-190198DiVA: diva2:583120
Available from: 2013-01-07 Created: 2013-01-07 Last updated: 2015-01-08Bibliographically approved

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