Electron Correlation Effects on the Longitudinal Polarizabilities and Second Hyperpolarizabilities of Polyenes: A Finite Field Study
We carry out ab initio calculations, based on finite-field scheme, of the longitudinal polarizabilities (αL) and second hyperpolarizabilities (γL) of conjugated polyenes, and study the effects of electron correlation, with second-order Moller-Plesset perturbation theory and coupled cluster with sing...
| Main Authors: | , , |
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| Format: | Article |
| Language: | English |
| Published: |
Hindawi Limited
2014-01-01
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| Series: | International Journal of Photoenergy |
| Online Access: | http://dx.doi.org/10.1155/2014/346272 |
| Summary: | We carry out ab initio calculations, based on finite-field scheme, of the longitudinal polarizabilities (αL) and second hyperpolarizabilities (γL) of conjugated polyenes, and study the effects of electron correlation, with second-order Moller-Plesset
perturbation theory and coupled cluster with singles and doubles method. Calculations with density functional theory are also made to compare with wave-function based methods. Our study shows that electron correlation reduces linear longitudinal polarizability and enhances longitudinal second hyperpolarizability for short polyenes, but the effects decrease as the chain increases; choosing appropriate basis sets is important when quantitative results are required. |
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| ISSN: | 1110-662X 1687-529X |