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.

DOI: https://doi.org/10.1063/1.4993941

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.

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About

• Item ORO ID
• 50400
• Item Type
• Journal Item
• ISSN
• 1089-7690
• Extra Information
• 8 pp.
• Keywords
• chemical compounds; polarization; electrostatics; chemical bonds; S matrix theory; electron scattering; resonances; mycrohydration
• Academic Unit or School
• Faculty of Science, Technology, Engineering and Mathematics (STEM) > Physical Sciences
  Faculty of Science, Technology, Engineering and Mathematics (STEM)
• Research Group
• Physics
• Copyright Holders
• © 2017 The Authors
• Depositing User
• Jimena Gorfinkiel