Infrared Spectra of Hydrogen-Bonded Molecular Complexes Under Spatial Confinement
dc.contributor.author
dc.date.accessioned
2022-02-14T17:22:41Z
dc.date.available
2022-02-14T17:22:41Z
dc.date.issued
2022-01-07
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dc.description.abstract
Infrared (IR) spectroscopy is commonly used in chemical laboratories to study the geometrical structure of molecules and molecular complexes. The analysis of experimental IR spectra can nowadays be reliably supported by the results of quantum-chemical computations as vibrational frequencies and corresponding vibrational transition intensities are routinely calculated using harmonic approximation by virtually all quantum chemistry packages. In the present study we combine the methodology of computing vibrational spectra using high-level electron correlation treatments with an analytical potential-based approach to take into account spatial confinement effects. Using this approach, we perform a pioneering analysis of the impact of the spatial confinement caused by a cylindrical harmonic oscillator potential on the harmonic vibrational transition intensities and frequencies of two hydrogen-bonded complexes: HCN HCN and HCN HNC. The emphasis is put on the largest-intensity bands, which correspond to the stretching vibrations. The obtained results demonstrate that embedding the molecular complexes in an external confining potential causes significant changes of transition intensities and vibrational frequencies
dc.description.sponsorship
This work was supported by MINECO-Spain for project PGC 2018-098212-B-C22 and Generalitat de Catalunya for project 2017SGR264 to JML
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application/pdf
dc.language.iso
eng
dc.publisher
Frontiers Media
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Reproducció digital del document publicat a: https://doi.org/10.3389/fchem.2021.801426
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Frontiers in Chemistry, 2022, vol. 9, art.núm.801426
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Articles publicats (D-Q)
dc.rights
Attribution 4.0 International (CC BY 4.0)
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dc.source
Chołuj, Marta Luis Luis, Josep Maria Bartkowiak, Wojciech Zaleśny, Robert 2022 Infrared Spectra of Hydrogen-Bonded Molecular Complexes Under Spatial Confinement Frontiers in Chemistry 9 art.núm.801426
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dc.title
Infrared Spectra of Hydrogen-Bonded Molecular Complexes Under Spatial Confinement
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info:eu-repo/semantics/article
dc.rights.accessRights
info:eu-repo/semantics/openAccess
dc.relation.projectID
info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2017-2020/PGC2018-098212-B-C22/ES/DESCOMPOSICION EN EL ESPACIO REAL DE PROPIEDADES OPTICAS NO LINEALES PARA EL DISEÑO RACIONAL DE MATERIALES OPTOELECTRONICOS/
dc.type.version
info:eu-repo/semantics/publishedVersion
dc.identifier.doi
dc.identifier.idgrec
034692
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dc.type.peerreviewed
peer-reviewed
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dc.identifier.eissn
2296-2646