21 December 1988 The Missing States Analysis: A Method To Determine The Origin Of Nonlinear Optical Susceptibilities
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Abstract
A 'missing states' analysis is introduced and used to identify excited states and dynamics important for the second order susceptibility, x(2), and the third order susceptibility, x(3), using PPP-SCF-CI transition moments and energies and is applied to a group of organic molecules. Examination of charge distributions and bond orders for the relevant states suggests the features important for x(2) and x(3). The applicability of the two-level model and contributions of interstate coupling are also examined. Detailed results are presented for nitrobenzene and p-nitroaniline.
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C. W. Dirk, C. W. Dirk, M. G. Kuzyk, M. G. Kuzyk, } "The Missing States Analysis: A Method To Determine The Origin Of Nonlinear Optical Susceptibilities", Proc. SPIE 0971, Nonlinear Optical Properties of Organic Materials, (21 December 1988); doi: 10.1117/12.948210; https://doi.org/10.1117/12.948210
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