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  Sensitivity of core-level spectroscopy to electrostatic environments of nitrile groups: An ab initio study

Hussain, A., Huse, N., & Vendrell, O. (2017). Sensitivity of core-level spectroscopy to electrostatic environments of nitrile groups: An ab initio study. Structural Dynamics, 4(5): 054102. doi:10.1063/1.5003404.

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Item Permalink: http://hdl.handle.net/21.11116/0000-0001-9E43-2 Version Permalink: http://hdl.handle.net/21.11116/0000-0001-E694-4
Genre: Journal Article

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1.5003404.pdf (Publisher version), 2MB
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Published source must be acknowledged; http://www.sherpa.ac.uk/romeo/issn/2329-7778/
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https://dx.doi.org/10.1063/1.5003404 (Publisher version)
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 Creators:
Hussain, A.1, Author              
Huse, N.1, 2, Author              
Vendrell, O.3, 4, Author
Affiliations:
1Ultrafast Molecular Dynamics, Atomically Resolved Dynamics Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society, ou_1938289              
2Department of Physics, University of Hamburg and the Hamburg Centre for Ultrafast Imaging, ou_persistent22              
3Center for Free-Electron Laser Science, DESY and The Hamburg Centre for Ultrafast Imaging, ou_persistent22              
4Department of Physics and Astronomy, Aarhus University, ou_persistent22              

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 Abstract: Ab initio quantum chemistry calculations have been performed to probe the influence of hydrogen bonding on the electronic structure of hydrogen cyanide (HCN). Our calculations determine the origin of nitrogen-specific Raman spectral features from resonant inelastic X-ray scattering occurring in the presence of a water molecule and an electric dipole field. The similarity of the two interactions in altering the electronic structure of the nitrogen atom differs only in the covalent contributions from the water molecule. The CN stretching mode as a structural probe was also investigated to study the electronic origin of the anomalous frequency shift of the nitrile group when subjected to hydrogen bonding and an electrostatic dipole field. The major changes in the electronic structure of HCN are electrostatic in nature and originate from dipole-dipole interactions. The relative shifts of the CN stretching frequency are in good agreement with those experimentally observed.

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Language(s): eng - English
 Dates: 2017-05-172017-09-052017-09-25
 Publication Status: Published online
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 Rev. Method: Peer
 Identifiers: DOI: 10.1063/1.5003404
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Project name : A.H. and N.H. acknowledge funding from the Max Planck Society and the City of Hamburg. N.H. and O.V. acknowledge funding support from The Hamburg Centre for Ultrafast Imaging (CUI) within the excellence initiative of the German Federal Ministry of Education and Research.
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Title: Structural Dynamics
Source Genre: Journal
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Publ. Info: Melville, NY : American Institute of Physics
Pages: - Volume / Issue: 4 (5) Sequence Number: 054102 Start / End Page: - Identifier: Other: 2329-7778
CoNE: /journals/resource/2329-7778