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Proceedings Paper

Theoretical analysis of the origin of the second-order nonlinear optical properties of octupolar molecules: the case of triamino-trinitrobenzene
Author(s): Brian M. Pierce; Joseph Zyss; Manuel Joffre
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Paper Abstract

The off-resonant (pi) -electronic component of the (beta) tensor, (beta) (pi ), is calculated and analyzed for an octupolar molecule with D3h point group symmetry, 1,3,5-triamino- 2,4,6-trinitrobenzene (TATB), and the related dipolar molecule with C2v point group symmetry, para-nitroaniline (pNA). The (beta) (pi )'s for TATB and pNA are calculated using the semi-empirical INDO/S Hamiltonian combined with single- and double-excitation configuration interaction of singlet (pi) -electron configurations, and Orr and Ward's sum- over-states expression for (beta) .

Paper Details

Date Published: 16 December 1993
PDF: 12 pages
Proc. SPIE 2025, Nonlinear Optical Properties of Organic Materials VI, (16 December 1993); doi: 10.1117/12.165242
Show Author Affiliations
Brian M. Pierce, Hughes Aircraft Co. (United States)
Joseph Zyss, Ctr. National d'Etudes des Telecommunications (France)
Manuel Joffre, ENSTA-Ecole Polytechnique (France)

Published in SPIE Proceedings Vol. 2025:
Nonlinear Optical Properties of Organic Materials VI
Gustaaf R. Moehlmann, Editor(s)

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