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

Kan Fang (), Xuebin Wu, Chenlei Du, Yunchuan Dai, Shibin Chu, Leibo Hu, Jianbo Deng () and Yuanping Feng
Additional contact information
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

International Journal of Modern Physics C (IJMPC), 2011, vol. 22, issue 02, 155-167

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.

Keywords: Hybrid density functional methods; noble gas compound; 11.25.Hf; 123.1K (search for similar items in EconPapers)
Date: 2011
References: View complete reference list from CitEc
Citations:

Downloads: (external link)
http://www.worldscientific.com/doi/abs/10.1142/S0129183111016166
Access to full text is restricted to subscribers

Related works:
This item may be available elsewhere in EconPapers: Search for items with the same title.

Export reference: BibTeX RIS (EndNote, ProCite, RefMan) HTML/Text

Persistent link: https://EconPapers.repec.org/RePEc:wsi:ijmpcx:v:22:y:2011:i:02:n:s0129183111016166

Ordering information: This journal article can be ordered from

DOI: 10.1142/S0129183111016166

Access Statistics for this article

International Journal of Modern Physics C (IJMPC) is currently edited by H. J. Herrmann

More articles in International Journal of Modern Physics C (IJMPC) from World Scientific Publishing Co. Pte. Ltd.
Bibliographic data for series maintained by Tai Tone Lim ().