Abstract
Using quantum chemical molecular dynamics geometry optimization calculations of the second-order optical susceptibilities for C 59Si and C 58Si 2 molecules were done. We have found that the substitution by two silicon atoms favors larger second-order optical susceptibility comparing with that one for the one-atom substitution. For the C 58Si 2 molecule, the indicatrice of the photoinduced second-order susceptibility is more isotropic comparing with the one-atom substitution. The results obtained for the second-order nonlinear optical susceptibilities using computer simulations for C 59Si and C 58Si 2 molecules are in good agreement with the experimental photoinduced optical second harmonic generation data.
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