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|Title:||Density functional theory investigate of the RgFn(Rg = Kr,Xe; n = 2,4,6) molecules||Authors:||Fang, K.
|Keywords:||Hybrid density functional methods
noble gas compound
|Issue Date:||Feb-2011||Citation:||Fang, K., Wu, X., Du, C., Dai, Y., Chu, S., Hu, L., Deng, J., Feng, Y. (2011-02). Density functional theory investigate of the RgFn(Rg = Kr,Xe; n = 2,4,6) molecules. International Journal of Modern Physics C 22 (2) : 155-167. ScholarBank@NUS Repository. https://doi.org/10.1142/S0129183111016166||Abstract:||We present a systematic Density Functional Theory (DFT) calculations for the RgFn(Rg = Kr,Xe; n = 2,4,6) molecules. The dissociation energies, harmonic vibrational frequencies and equilibrium bond lengths of these molecules are determined using several hybrid density functional methods. Results are compared with other theoretical studies and experimental values available. The accuracy of the DFT results is found to depend upon the functionals employed. © 2011 World Scientific Publishing Company.||Source Title:||International Journal of Modern Physics C||URI:||http://scholarbank.nus.edu.sg/handle/10635/96164||ISSN:||01291831||DOI:||10.1142/S0129183111016166|
|Appears in Collections:||Staff Publications|
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