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J Chem Phys. 2009 May 21;130(19):194114. doi: 10.1063/1.3139023.

On the accurate calculation of polarizabilities and second hyperpolarizabilities of polyacetylene oligomer chains using the CAM-B3LYP density functional.

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  • 1Laboratory of Physical Chemistry, Swiss Federal Institute of Technology, Wolfgang-Pauli-Str. 10, 8093 Zürich, Switzerland.

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.

PMID:
19466828
[PubMed]
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