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Computational model to predict two-photon absorption resonances

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Abstract

A model for calculating two-photon absorption intensities in conjugated systems is presented. The semiempirical package am1 is used to generate energies and transition moments via a configuration interaction involving single and double excitations. The evaluation of two-photon absorption cross-section data is carried out by the sum-over-states approach. The linewidth parameters associated with the inhomogeneous-broadening effects are estimated from the one-photon absorption cross-section data. The model is then illustrated by applications to some organic systems.

© 1997 Optical Society of America

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