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- Title
On the accurate calculation of polarizabilities and second hyperpolarizabilities of polyacetylene oligomer chains using the CAM-B3LYP density functional.
- Authors
Limacher, Peter A; Mikkelsen, Kurt V; Lüthi, Hans Peter
- Abstract
The polarizability and second hyperpolarizability of polyacetylene oligomer chains of increasing size up to C(24)H(26) were investigated by means of the Coulomb-attenuating method (CAM-B3LYP) using response theory. It was found that this long-range corrected density functional removes to large parts the overestimation observed for standard methods and in many cases provides results close to those of coupled cluster calculations. A direct comparison to experimentally observed dynamic hyperpolarizabilities is made to estimate the accuracy of the method. A basis set study revealed a noticeable contribution of diffuse orbitals to the hyperpolarizability also for larger oligomers. Furthermore, CAM-B3LYP is also confirmed to provide molecular geometries close to experimentally observed structures, especially for longer chain lengths.
- Publication
The Journal of chemical physics, 2009, Vol 130, Issue 19, p194114
- ISSN
1089-7690
- Publication type
Journal Article
- DOI
10.1063/1.3139023