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Quantitative structure-property relationships for longitudinal, transverse, and molecular Static polarizabilities in polyynes

Quantitative structure-property relationships for longitudinal, transverse, and molecular Static polarizabilities in polyynes

Zeinalipour-Yazdi, Constantinos D. ORCID: 0000-0002-8388-1549 and Pullman, David P. (2008) Quantitative structure-property relationships for longitudinal, transverse, and molecular Static polarizabilities in polyynes. The Journal of Physical Chemistry B, 112 (25). pp. 7377-7386. ISSN 1520-6106 (Print), 1520-5207 (Online) (doi:https://doi.org/10.1021/jp800302s)

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Abstract

The present work reports for the first time quantitative structure−property relationships, derived at the benchmark CCSD(T)/cc-PVTZ level of theory that estimate the static longitudinal, transverse, and molecular polarizability in polyynes (C2nH2), as a function of their length (L). In the case of independent electron models, regardless of the form of the nuclei potential that the electrons experience, the polarizability increases strongly with system size, scaling as L4. In contrast, the static longitudinal polarizability in polyynes have a considerably weaker length-dependence (L1.64). This is shown to predominantly arise from electron−electron repulsion rather than electron correlation by a systematic study of the polarizability length dependence in several simple quantum mechanical systems (e.g., particle-in-box, simple harmonic oscillator) and other molecular systems (e.g., H2, H2+, polyynes). Decrease of the electron−electron repulsion term is suggested to be the key factor in enhancing nonlinear polarizability characteristics of linear oligomeric and polymeric materials.

Item Type: Article
Uncontrolled Keywords: polarizability, polyynes, DFT, non-linear
Subjects: Q Science > QD Chemistry
Faculty / Department / Research Group: Faculty of Engineering & Science
Faculty of Engineering & Science > Department of Pharmaceutical, Chemical & Environmental Sciences
Last Modified: 06 Oct 2018 21:33
Selected for GREAT 2016: None
Selected for GREAT 2017: None
Selected for GREAT 2018: None
URI: http://gala.gre.ac.uk/id/eprint/21468

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