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Published on: March 8, 2019
Modeling of configurations and third-order nonlinear optical properties of methyl silsesquioxanes
1Fujian Institute of Research on the Structure of Matter, State Key Laboratory of Structural Chemistry, The Graduate School of the Chinese Academy of Sciences, Fuzhou, Fujian 350002, People's Republic of China.
Abstract:
Configuration optimizations, excited state properties, and the frequency-dependent third-order nonlinear optical polarizabilities have been investigated on a series of methyl-silsesquioxane (MeT) cages [CH(3)SiO(1.5)](n) (n=4, 6, 8, and 10) using ab initio quantum mechanical methods coupled with the sum-over-states methods. The obtained electronic absorption spectra show a redshift as the cage size increases, and the absorption spectra are assigned as charge transfers from oxygen p type to silicon s type atomic orbitals. The calculated average third-order polarizabilities of
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