期刊
PHYSICS AND CHEMISTRY OF LIQUIDS
卷 53, 期 4, 页码 435-442出版社
TAYLOR & FRANCIS LTD
DOI: 10.1080/00319104.2014.991732
关键词
highly polar compounds; molecular dynamics; refractive index; density functional theory
资金
- National Science Foundation of China [61102044]
- Key scientific research fund of Xihua University [z1320931]
- Key fund project of Sichuan Provincial Department of Education [14ZA0111]
Refractive indices of the highly polar compounds are evaluated by computation from first principles combined with molecular dynamics simulation. The molecular polarisability is obtained by density functional theory (DFT) using the B3LYP potential; the equilibrium density in the liquid phase is calculated utilising the GROMOS force field simultaneously. This combination of method is shown to provide an economical methodology for estimating the refractive indices of a wide range of polar species. All the evaluation data for the considered highly polar compounds are good agreement to the available data based on the standard of experiment.
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