The Static (Hyper) Polarizabilities of Push-Pull Polyenes: A Theoretic Study

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Qingxu Li
Ziting Yong
Yan Zeng

Abstract

We have studied the static longitudinal polarizability, and first and second hyperpolarizabilities of push-pull conjugated polyenes (NH2-(CH=CH)N-NO2) within finite field scheme. Ab initio methods and density functional theory (DFT) are used to evaluate electron correlation effects. B3LYP and CAM-B3LYP are compared with second-order Møller-Plesset perturbation theory (MP2) and highly reliable coupled cluster theory with single and double excitations (CCSD). Our study shows CAM-B3LYP fails to predict correct correlation contributions, and MP2 is also unsatisfactory. CCSD is the only reliable computational tool to this day.

Keywords:
Polarizability, first and second hyperpolarizabilities, electron correlation effects, MP2, CCSD, CAM-B3LYP

Article Details

How to Cite
Li, Q., Yong, Z., & Zeng, Y. (2018). The Static (Hyper) Polarizabilities of Push-Pull Polyenes: A Theoretic Study. Asian Journal of Chemical Sciences, 4(2), 1-6. https://doi.org/10.9734/AJOCS/2018/41290
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Original Research Article