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DENSITY FUNCTIONAL THEORY INVESTIGATE OF THERgFn(Rg =Kr,Xe; n = 2,4,6)MOLECULES

Author

Listed:
  • KAN FANG

    (Institute of Theoretical Physics, Lanzhou University, Lanzhou 730000, P. R. China)

  • XUEBIN WU

    (Institute of Theoretical Physics, Lanzhou University, Lanzhou 730000, P. R. China)

  • CHENLEI DU

    (Institute of Theoretical Physics, Lanzhou University, Lanzhou 730000, P. R. China)

  • YUNCHUAN DAI

    (Institute of Theoretical Physics, Lanzhou University, Lanzhou 730000, P. R. China)

  • SHIBIN CHU

    (Institute of Theoretical Physics, Lanzhou University, Lanzhou 730000, P. R. China)

  • LEIBO HU

    (Institute of Theoretical Physics, Lanzhou University, Lanzhou 730000, P. R. China)

  • JIANBO DENG

    (Institute of Theoretical Physics, Lanzhou University, Lanzhou 730000, P. R. China)

  • YUANPING FENG

    (Department of Physics, National University of Singapore, 2 Science Drive 3, 117542, Singapore)

Abstract

We present a systematic Density Functional Theory (DFT) calculations for theRgFn(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.

Suggested Citation

  • Kan Fang & Xuebin Wu & Chenlei Du & Yunchuan Dai & Shibin Chu & Leibo Hu & Jianbo Deng & Yuanping Feng, 2011. "DENSITY FUNCTIONAL THEORY INVESTIGATE OF THERgFn(Rg =Kr,Xe; n = 2,4,6)MOLECULES," International Journal of Modern Physics C (IJMPC), World Scientific Publishing Co. Pte. Ltd., vol. 22(02), pages 155-167.
    • Handle: RePEc:wsi:ijmpcx:v:22:y:2011:i:02:n:s0129183111016166
    DOI: 10.1142/S0129183111016166
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