16 December 1993 Theoretical analysis of the origin of the second-order nonlinear optical properties of octupolar molecules: the case of triamino-trinitrobenzene
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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) .
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Brian M. Pierce, Brian M. Pierce, Joseph Zyss, Joseph Zyss, Manuel Joffre, Manuel Joffre, } "Theoretical analysis of the origin of the second-order nonlinear optical properties of octupolar molecules: the case of triamino-trinitrobenzene", Proc. SPIE 2025, Nonlinear Optical Properties of Organic Materials VI, (16 December 1993); doi: 10.1117/12.165242; https://doi.org/10.1117/12.165242
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