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Theoretical study of resonance formation in microhydrated molecules. II. Thymine-(H2O)n, n = 1,2,3,5

Sieradzka, Agnieszka and Gorfinkiel, Jimena D. (2017). Theoretical study of resonance formation in microhydrated molecules. II. Thymine-(H2O)n, n = 1,2,3,5. The Journal of Chemical Physics, 147(3), article no. 034303.

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DOI (Digital Object Identifier) Link: https://doi.org/10.1063/1.4993946
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Abstract

We have investigated the effect of microsolvation on the low-lying pure shape π* resonances of thymine. Static-exchange R-matrix calculations for elastic electron scattering from microhydated thymine, i.e., Thy-(H2O)π with π = 1,2,3,5 are discussed. We look at the additive effect of water molecules hydrogen-bonding to thymine. The results for Thy-(H2O)5 show that both π* resonances appear at lower energy in the cluster than in isolated thymine, but that the energy shift is different for each resonance. We discuss how our results could help explain the quenching of hydrogen loss in dissociative electron attachment of microhydrated thymine recently recorded experimentally.

Item Type: Journal Item
ISSN: 0021-9606
Academic Unit/School: Faculty of Science, Technology, Engineering and Mathematics (STEM) > Physical Sciences
Faculty of Science, Technology, Engineering and Mathematics (STEM)
Interdisciplinary Research Centre: Centre for Earth, Planetary, Space and Astronomical Research (CEPSAR)
Item ID: 50399
Depositing User: Jimena Gorfinkiel
Date Deposited: 09 Aug 2017 10:37
Last Modified: 25 Sep 2017 12:59
URI: http://oro.open.ac.uk/id/eprint/50399
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