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

Sieradzka, Agnieszka and Gorfinkiel, Jimena D. (2017). Theoretical study of resonance formation in microhydrated molecules. I. Pyridine-(H2O)n, n = 1,2,3,5. Journal of Chemical Physics, 147(3), article no. 034302.

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DOI (Digital Object Identifier) Link: https://doi.org/10.1063/1.4993941
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Abstract

We present R-matrix calculations for electron scattering from microhydrated pyridine. We studied the pyridine-H2O cluster at static-exchange (SE), SE + polarization, and close-coupling levels, and pyridine-(H2O)n n = 2, 3, and 5 at SE level only in order to investigate the effect of hydrogen bonding on the resonances of pyridine. We analyse the results in terms of direct and indirect effects. We observe that the total (direct plus indirect) effect of microhydration leads to the stabilization of all resonances studied, both shape and core-excited. The size of the shift is different for different resonances and seems to be linked to the dipole moment of the cluster.

Item Type: Journal Item
Copyright Holders: 2017 The Authors
ISSN: 1089-7690
Extra Information: 8 pp.
Keywords: chemical compounds; polarization; electrostatics; chemical bonds; S matrix theory; electron scattering; resonances; mycrohydration
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: 50400
Depositing User: Jimena Gorfinkiel
Date Deposited: 07 Aug 2017 08:52
Last Modified: 25 Sep 2017 12:59
URI: http://oro.open.ac.uk/id/eprint/50400
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