Electron Correlation Effects on the Longitudinal Polarizabilities and Second Hyperpolarizabilities of Polyenes: A Finite Field Study
| Autor: | Qingxu Li, Xianju Zhou, Shiwei Yin |
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| Jazyk: | angličtina |
| Rok vydání: | 2014 |
| Předmět: | |
| Zdroj: | International Journal of Photoenergy, Vol 2014 (2014) |
| Druh dokumentu: | article |
| ISSN: | 1110-662X 1687-529X |
| DOI: | 10.1155/2014/346272 |
| Popis: | 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. |
| Databáze: | Directory of Open Access Journals |
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