Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 130, Issue 19, Pages -Publisher
AIP Publishing
DOI: 10.1063/1.3139023
Keywords
density functional theory; polarisability; polymers
Funding
- Swiss National Science Foundation [200020116678]
- Villum Kahn Rasmussen foundation
- EU
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The polarizability and second hyperpolarizability of polyacetylene oligomer chains of increasing size up to C24H26 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.
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