Show simple item record

dc.contributor.authorAnelli, Marco
dc.contributor.authorRingholm, Magnus
dc.contributor.authorRuud, Kenneth
dc.date.accessioned2018-02-02T14:20:30Z
dc.date.available2018-02-02T14:20:30Z
dc.date.issued2017
dc.description.abstractWe present the first gauge-origin independent calculations of the circular intensity difference (CID) in electric-field-induced second-harmonic generation (EFISHG), including all contributions up to the electric-quadrupole–magnetic-dipole level. A recursive, open-ended response theory framework in combination with the use of London atomic orbitals allows us to ensure gauge-origin independent results. We apply this approach to study EFISHG-CID in a collection of chiral amino acids. We demonstrate that diffuse polarising basis functions are critical in order to obtain accurate CIDs, and that a basis set of at least aug-cc-pVTZ quality is needed in order to obtain results close to the basis-set limit. The use of London orbitals does not lead to significantly faster basis set convergence, although the improved basis set convergence allows the aug-cc-pVDZ basis set to be used with some confidence for larger molecules.en_US
dc.descriptionAccepted manuscript version. Published version available in <a href=https://doi.org/10.1080/00268976.2016.1249979>Molecular Physics, 115:1-2, 241-251</a>en_US
dc.identifier.citationAnelli, M., Ringholm, M., Ruud, K. (2016). Gauge-origin independent calculations of electric-field-induced second-harmonic generation circular intensity difference using London atomic orbitals. Molecular Physics. 2017;115(1-2):241-251en_US
dc.identifier.issn0026-8976
dc.identifier.issn1362-3028
dc.identifier.otherFRIDAID 1480527
dc.identifier.other10.1080/00268976.2016.1249979
dc.identifier.urihttps://hdl.handle.net/10037/12088
dc.language.isoengen_US
dc.publisherTaylor & Francisen_US
dc.relation.journalMolecular Physics
dc.relation.projectIDNotur/NorStore: NN4654Ken_US
dc.relation.projectIDinfo:eu-repo/grantAgreement/RCN/SFF/179568/Norway/Centre for Theoretical and Computational Chemistry/CTCCen_US
dc.rights.accessRightsopenAccessen_US
dc.subjectVDP::Matematikk og Naturvitenskap: 400::Kjemi: 440en_US
dc.subjectVDP::Mathematics and natural science: 400::Chemistry: 440en_US
dc.titleGauge-origin independent calculations of electric-field-induced second-harmonic generation circular intensity difference using London atomic orbitalsen_US
dc.typeJournal articleen_US
dc.typeTidsskriftartikkelen_US
dc.typePeer revieweden_US


File(s) in this item

Thumbnail

This item appears in the following collection(s)

Show simple item record