dc.date.accessioned | 2021-09-20T15:03:50Z | |
dc.date.available | 2021-09-20T15:03:50Z | |
dc.date.created | 2021-08-18T12:06:31Z | |
dc.date.issued | 2021 | |
dc.identifier.citation | Dundas, Karen Oda Hjorth Minde Beerepoot, Maarten T. P. Ringholm, Magnus Reine, Simen Sommerfelt Bast, Radovan List, Nanna Holmgaard Kongsted, Jacob Ruud, Kenneth Olsen, Jógvan Magnus Haugaard . Harmonic Infrared and Raman Spectra in Molecular Environments Using the Polarizable Embedding Model. Journal of Chemical Theory and Computation. 2021, 17(6), 3599-3617 | |
dc.identifier.uri | http://hdl.handle.net/10852/88139 | |
dc.description.abstract | We 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. | |
dc.language | EN | |
dc.rights | Attribution 4.0 International | |
dc.rights.uri | https://creativecommons.org/licenses/by/4.0/ | |
dc.title | Harmonic Infrared and Raman Spectra in Molecular Environments Using the Polarizable Embedding Model | |
dc.type | Journal article | |
dc.creator.author | Dundas, Karen Oda Hjorth Minde | |
dc.creator.author | Beerepoot, Maarten T. P. | |
dc.creator.author | Ringholm, Magnus | |
dc.creator.author | Reine, Simen Sommerfelt | |
dc.creator.author | Bast, Radovan | |
dc.creator.author | List, Nanna Holmgaard | |
dc.creator.author | Kongsted, Jacob | |
dc.creator.author | Ruud, Kenneth | |
dc.creator.author | Olsen, Jógvan Magnus Haugaard | |
cristin.unitcode | 185,15,12,0 | |
cristin.unitname | Kjemisk institutt | |
cristin.ispublished | true | |
cristin.fulltext | original | |
cristin.qualitycode | 2 | |
dc.identifier.cristin | 1926930 | |
dc.identifier.bibliographiccitation | info:ofi/fmt:kev:mtx:ctx&ctx_ver=Z39.88-2004&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&rft.jtitle=Journal of Chemical Theory and Computation&rft.volume=17&rft.spage=3599&rft.date=2021 | |
dc.identifier.jtitle | Journal of Chemical Theory and Computation | |
dc.identifier.volume | 17 | |
dc.identifier.issue | 6 | |
dc.identifier.startpage | 3599 | |
dc.identifier.endpage | 3617 | |
dc.identifier.doi | https://doi.org/10.1021/acs.jctc.0c01323 | |
dc.identifier.urn | URN:NBN:no-90765 | |
dc.type.document | Tidsskriftartikkel | |
dc.type.peerreviewed | Peer reviewed | |
dc.source.issn | 1549-9618 | |
dc.identifier.fulltext | Fulltext https://www.duo.uio.no/bitstream/handle/10852/88139/1/article88674.pdf | |
dc.type.version | PublishedVersion | |
dc.relation.project | NFR/274918 | |