Abstract
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.
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