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Practical Aspects of Computational Chemistry IV pp 57–102Cite as

Optical Parameters of \(\pi \)-Conjugated Oligomer Chains from the Semiempirical Local Coupled-Cluster Theory

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Abstract

The \(\pi \)-electron semiempirical local coupled-cluster theory has been developed and used to calculate molecular optical parameters (polarizabilities and hyperpolarizabilities) of fragments of conjugated polymers. The method is based on using molecular \(\pi \)-orbitals of ethylene as an orbital basis for the conjugated systems. The method is termed the Covalent Unbonded molecules of Ethylene, cue. Based on the comparison of the calculations performed with higher levels of theory (especially with the full configuration interaction method), it has been demonstrated that for selected conjugated molecules the approach is accurate and capable of reproducing the available experimental data with good accuracy. The cue-CC results show qualitatively correct dependency on the sizes of \(\pi \)-systems.

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Notes

  1. 1.

    The “correlation radius” is the distance between two structural cue elements of the \(\pi \)-system whose electrons are correlated by including in the CC cluster operator electron excitations from both elements.

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Authors and Affiliations

  1. V. N. Karazin Kharkiv National University, Kharkiv, Ukraine

    Anton B. Zakharov & Vladimir V. Ivanov

  2. University of Arizona, Tucson, AZ, USA

    Ludwik Adamowicz

Authors
  1. Anton B. Zakharov
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  2. Vladimir V. Ivanov
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  3. Ludwik Adamowicz
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Correspondence to Anton B. Zakharov .

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Editors and Affiliations

  1. Dept of Chemistry, Jackson State Univ, Jackson, Mississippi, USA

    Jerzy Leszczynski

  2. US Army Engr Research & Development, Jackson State University, Vicksburg, USA

    Manoj K. Shukla

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Zakharov, A.B., Ivanov, V.V., Adamowicz, L. (2016). Optical Parameters of \(\pi \)-Conjugated Oligomer Chains from the Semiempirical Local Coupled-Cluster Theory. In: Leszczynski, J., Shukla, M. (eds) Practical Aspects of Computational Chemistry IV. Springer, Boston, MA. https://doi.org/10.1007/978-1-4899-7699-4_3

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