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International Journal of Photoenergy - Volume 2014 2014, Article ID 346272, 6 pages -

Research Article

College of Sciences, Chongqing University of Posts and Telecommunications, Chongqing 400065, China

School of Chemistry & Chemical Engineering, Shaanxi Normal University, Xi’an 710062, China

Received 16 April 2014; Revised 11 June 2014; Accepted 11 July 2014; Published 23 July 2014

Academic Editor: Yusheng Dou

Copyright © 2014 Qingxu Li et al. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

Abstract

We carry out ab initio calculations, based on finite-field scheme, of the longitudinal polarizabilities and second hyperpolarizabilities of conjugated polyenes, and study the effects of electron correlation, with second-order Moller-Plessetperturbation 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.





Autor: Qingxu Li, Xianju Zhou, and Shiwei Yin

Fuente: https://www.hindawi.com/



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