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    Contributions of π' Bonding to the Nonlinear Optical Properties of Inorganic Polymers

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    Inorganic polymers are characterized by both in-plane π' and out-of-plane π bonding interactions, in contrast to organic materials where π effects dominate the optical properties. Involvement of the π' bonding system results in higher electronic transition energies with the first transition being a π'⃗ π* process. Second hyperpolarizabilities are affected by both π bonding systems, and are reduced by higher transition energies and lower transition probabilities. In this paper, we present electronic structure calculations of the static hyperpolarizabilities of a series of model compounds for inorganic polymers to illustrate the relationship between their electronic structure and nonlinear optical properties.

    Author Information:

    Ferris, KF
    Pacific Northwest Laboratory, Richland, WA

    Risser, SM
    Pacific Northwest Laboratory, Richland, WA

    Committee/Subcommittee: F01.19

    DOI: 10.1520/STP23655S