Density functional theory calculation of refractive indices of liquid-forming silicon oil compounds |
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Authors: | Sanghun Lee Sung Soo Park Frank Hagelberg |
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Institution: | 1. Corporate R&D Center, Samsung SDI Co. Ltd., Yongin 446-577, South Korea;2. Department of Physics and Astronomy, East Tennessee State University, Johnson City, TN 37614, USA |
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Abstract: | A combination of quantum chemical calculation and molecular dynamics simulation is applied to compute refractive indices of liquid-forming silicon oils. The densities of these species are obtained from molecular dynamics simulations based on the NPT ensemble while the molecular polarizabilities are evaluated by density functional theory. This procedure is shown to yield results well compatible with available experimental data, suggesting that it represents a robust and economic route for determining the refractive indices of liquid-forming organic complexes containing silicon. |
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