Please use this identifier to cite or link to this item: https://doi.org/10.1142/S0129183111016166
Title: Density functional theory investigate of the RgFn(Rg = Kr,Xe; n = 2,4,6) molecules
Authors: Fang, K.
Wu, X.
Du, C.
Dai, Y.
Chu, S.
Hu, L.
Deng, J.
Feng, Y. 
Keywords: Hybrid density functional methods
noble gas compound
Issue Date: Feb-2011
Source: 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
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