6533b853fe1ef96bd12ac3c7

RESEARCH PRODUCT

Polarizabilities of small annulenes from Cholesky CC2 linear response theory

I. García CuestaA. Sánchez De MerásT. Bondo PedersenHenrik Koch

subject

Physicschemistry.chemical_classificationSeries (mathematics)Double bondGeneral Physics and AstronomyLinearityAnnuleneRing (chemistry)Molecular physicsPhysics and Astronomy (all)Delocalized electronchemistryPolarizabilityComputational chemistryPhysics::Atomic and Molecular ClustersPhysics::Chemical PhysicsPhysical and Theoretical ChemistryCholesky decomposition

description

Using recently developed algorithms based on Cholesky decomposition of two-electron integrals to compute response properties at the correlated level, the static and dynamic (at 589 nm) polarizabilities of [4n + 2]-annulenes (n = 1, 2, 3, 4) have been calculated. The results show that the perpendicular component increases along the series linearly with the number of double bonds. The in-plane static polarizability is also increasing linearly with the area of the aromatic ring in the case of the delocalized species. However, linearity is lost for the localized conformations and for the dynamic polarizability. (C) 2004 Elsevier B.V. All rights reserved.

yearjournalcountryeditionlanguage
2004-05-01Chemical Physics Letters
https://doi.org/10.1016/j.cplett.2004.04.012