SEDL / STP / STP1141-EB / STP23655S

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

Ferris, KF
Pacific Northwest Laboratory, Richland, WA

Risser, SM
Pacific Northwest Laboratory, Richland, WA

Pages: 11    Published: Jan 1991

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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.