Show simple item record

dc.contributor.authorAlam, MD Mehboob
dc.contributor.authorBeerepoot, Maarten
dc.contributor.authorRuud, Kenneth
dc.date.accessioned2020-06-29T07:15:01Z
dc.date.available2020-06-29T07:15:01Z
dc.date.issued2020-06-22
dc.description.abstractThe properties of molecules depend on their chemical structure, and thus, structure–property relations help design molecules with desired properties. Few-state models are often used to interpret experimental observations of non-linear optical properties. Not only the magnitude but also the relative orientation of the transition dipole moment vectors is needed for few-state models of the non-linear optical properties. The effect of the relative orientation of the transition dipole moment vectors is called dipole alignment, and this effect has previously been studied for multiphoton absorption properties. However, so far, no such studies are reported for the first hyperpolarizability. Here, we present a generalized few-state model for the static and dynamic first hyperpolarizability <i>β</i>, accounting for the effect of dipole alignment. The formulas derived in this work are general in the sense that they can be used for any few-state model, i.e., a two-state model, a three-state model, or, in general, an <i>n</i>-state model. Based on the formulas, we formulate minimization and maximization criteria for the alignment of transition dipole moment vectors. We demonstrate the importance of dipole alignment by applying the formulas to the static first hyperpolarizability of <i>ortho-, meta-</i>, and <i>para</i>-nitroaniline. The formulas and the analysis provide new ways to understand the structure–property relationship for <i>β</i> and can hence be used to fine-tune the magnitude of <i>β</i> in a molecule.en_US
dc.identifier.citationAlam, Beerepoot, Ruud. A generalized few-state model for the first hyperpolarizability. Journal of Chemical Physics. 2020en_US
dc.identifier.cristinIDFRIDAID 1816758
dc.identifier.doi10.1063/5.0010231
dc.identifier.issn0021-9606
dc.identifier.issn1089-7690
dc.identifier.urihttps://hdl.handle.net/10037/18676
dc.language.isoengen_US
dc.publisherAmerican Institute of Physics Publishingen_US
dc.relation.journalJournal of Chemical Physics
dc.relation.projectIDinfo:eu-repo/grantAgreement/RCN/SFF/262695/Norway/Hylleraas Centre for Quantum Molecular Sciences//en_US
dc.relation.projectIDinfo:eu-repo/grantAgreement/RCN/FRINATEK/250743/Norway/New Dimensions in Theoretical Multiphoton Spectroscopy//en_US
dc.rights.accessRightsopenAccessen_US
dc.rights.holderCopyright 2020 AIP Publishingen_US
dc.subjectVDP::Mathematics and natural science: 400::Chemistry: 440::Theoretical chemistry, quantum chemistry: 444en_US
dc.subjectVDP::Matematikk og Naturvitenskap: 400::Kjemi: 440::Teoretisk kjemi, kvantekjemi: 444en_US
dc.titleA generalized few-state model for the first hyperpolarizabilityen_US
dc.type.versionacceptedVersionen_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