Journal
CHEMICAL PHYSICS
Volume 394, Issue 1, Pages 40-45Publisher
ELSEVIER
DOI: 10.1016/j.chemphys.2011.12.008
Keywords
Refractive index; Molecular polarizability; Density functional theory; Molecular dynamics
Funding
- Tennessee NSF-EPSCoR [NSF EPS 1004083]
- Office Of The Director
- EPSCoR [1004083] Funding Source: National Science Foundation
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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. (C) 2011 Elsevier B. V. All rights reserved.
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