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dc.contributor.authorStepanian, S. G.
dc.contributor.authorAdamowicz, L.
dc.date.accessioned2020-06-09T20:24:50Z
dc.date.available2020-06-09T20:24:50Z
dc.date.issued2020-02
dc.identifier.citationLow Temp. Phys. 46, 155 (2020); https://doi.org/10.1063/10.0000534en_US
dc.identifier.issn1063-777X
dc.identifier.doi10.1063/10.0000534
dc.identifier.urihttp://hdl.handle.net/10150/641542
dc.description.abstractUsing the DFT/M06-2X method, we simulated the structure and vibrational spectra of inert gas (Ne, Ar, Kr, Xe) clusters with an isolated formic acid molecule. The impact of the matrix environment on the vibrational spectra of formic acid is established. The values of the matrix shifts of the vibrational frequencies predicted by calculations matched those obtained experimentally. We found that the best agreement between the calculated and experimental shifts occurred for clusters with the smallest deformation energy of the inert gas crystal. At the same time, the ratio of the volume of the molecule embedded in the matrix, and the volume of substituted matrix gas atoms, allowed one to determine only the minimum possible size of the matrix site. The calculated and experimental values of the matrix shifts are in good agreement, indicating the computation method matches the actual experimental conditions. Published under license by AIP Publishing.en_US
dc.language.isoenen_US
dc.publisherAMER INST PHYSICSen_US
dc.rights© 2020 Author(s).en_US
dc.rights.urihttp://rightsstatements.org/vocab/InC/1.0/
dc.titleThe effect of matrices on the low-temperature IR spectra of a formic acid molecule isolated in inert gas crystalsen_US
dc.typeArticleen_US
dc.identifier.eissn1090-6517
dc.contributor.departmentUniv Arizona, Dept Chem & Biochemen_US
dc.identifier.journalLOW TEMPERATURE PHYSICSen_US
dc.description.note12 month embargo; published online: 28 February 2020en_US
dc.description.collectioninformationThis item from the UA Faculty Publications collection is made available by the University of Arizona with support from the University of Arizona Libraries. If you have questions, please contact us at repository@u.library.arizona.edu.en_US
dc.eprint.versionFinal published versionen_US
dc.source.journaltitleLow Temperature Physics
dc.source.volume46
dc.source.issue2
dc.source.beginpage155
dc.source.endpage164


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