Density functional theory investigate of the RgFn(Rg = Kr,Xe; n = 2,4,6) molecules

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.