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dc.contributor.authorDundas, Karen Oda Hjorth Minde
dc.contributor.authorBeerepoot, Maarten T. P.
dc.contributor.authorRingholm, Magnus
dc.contributor.authorReine, Simen Sommerfelt
dc.contributor.authorBast, Radovan
dc.contributor.authorList, Nanna Holmgaard
dc.contributor.authorKongsted, Jacob
dc.contributor.authorRuud, Kenneth
dc.contributor.authorOlsen, Jógvan Magnus Haugaard
dc.date.accessioned2021-10-25T09:18:31Z
dc.date.available2021-10-25T09:18:31Z
dc.date.issued2021-05-19
dc.description.abstractWe present a fully analytic approach to calculate infrared (IR) and Raman spectra of molecules embedded in complex molecular environments modeled using the fragment-based polarizable embedding (PE) model. We provide the theory for the calculation of analytic second-order geometric derivatives of molecular energies and first-order geometric derivatives of electric dipole moments and dipole–dipole polarizabilities within the PE model. The derivatives are implemented using a general open-ended response theory framework, thus allowing for an extension to higher-order derivatives. The embedding-potential parameters used to describe the environment in the PE model are derived through first-principles calculations, thus allowing a wide variety of systems to be modeled, including solvents, proteins, and other large and complex molecular environments. Here, we present proof-of-principle calculations of IR and Raman spectra of acetone in different solvents. This work is an important step toward calculating accurate vibrational spectra of molecules embedded in realistic environments.en_US
dc.description.sponsorshipNorges forskningsråden_US
dc.identifier.citationDundas, Beerepoot, Ringholm, Reine, Bast, List, Kongsted, Ruud, Olsen. Harmonic Infrared and Raman Spectra in Molecular Environments Using the Polarizable Embedding Model. Journal of Chemical Theory and Computation. 2021;17(6):3599-3617en_US
dc.identifier.cristinIDFRIDAID 1926930
dc.identifier.doi10.1021/acs.jctc.0c01323
dc.identifier.issn1549-9618
dc.identifier.issn1549-9626
dc.identifier.urihttps://hdl.handle.net/10037/22807
dc.language.isoengen_US
dc.publisherACS Publicationsen_US
dc.relation.journalJournal of Chemical Theory and Computation
dc.relation.projectIDinfo:eu-repo/grantAgreement/RCN/FRINATEK/274918/Norway/Response theory for advanced spectroscopic experiments//en_US
dc.relation.projectIDinfo:eu-repo/grantAgreement/RCN/SFF/262695/Norway/Hylleraas Centre for Quantum Molecular Sciences//en_US
dc.relation.projectIDnfo:eu-repo/grantAgreement/RCN/FRINATEK/250743/Norway/New Dimensions in Theoretical Multiphoton Spectroscopy//en_US
dc.rights.accessRightsopenAccessen_US
dc.rights.holderCopyright 2021 The Author(s)en_US
dc.subjectVDP::Mathematics and natural science: 400::Chemistry: 440en_US
dc.subjectVDP::Matematikk og Naturvitenskap: 400::Kjemi: 440en_US
dc.titleHarmonic Infrared and Raman Spectra in Molecular Environments Using the Polarizable Embedding Modelen_US
dc.type.versionpublishedVersionen_US
dc.typeJournal articleen_US
dc.typeTidsskriftartikkelen_US
dc.typePeer revieweden_US


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