Density-functional study of lanthanum, ytterbium, and lutetium dimers
- Key Laboratory of Rare Earth Chemistry and Physics, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun 130022 (China)
La{sub 2}, Yb{sub 2}, and Lu{sub 2} have been studied by use of the density-functional methods B3LYP, BLYP, B3PW91, BHLYP, BP86, B3P86, MPW1PW91, and PBE1PBE. In these density-functional methods, the exchange functional is from either Becke's three-parameter HF-DFT hybrid exchange functional (B3), pure DFT exchange functional of 1988 (B), a modification of the half-and-half HF/DFT hybrid method (BH), Perdew-Wang 1991 (PW91), or Barone's modified PW91 (MPW1), while the correlation functional is from either Lee, Yang, and Parr (LYP), Perdew-Wang 1991 (PW91), or Perdew 86 (P86). PBE1PBE is the generalized-gradient-approximation exchange-correlation functional of Perdew, Burke, and Ernzerhof. For La{sub 2}, the calculated bond distance is in reasonable agreement with the experiment, but the calculated vibrational frequency is underestimated significantly compared with the experiment. Only BP86 and B3P86 have the best performance in reproducing the experimental dissociation energy for La{sub 2}. For the van der Waals dimer Yb{sub 2}, three functionals, B3LYP, BLYP, and BHLYP have excellent performance in reproducing the spectroscopic constants compared with both the experiment and previous theoretical studies. For Lu{sub 2}, the overall performance of the density-functional methods is excellent in predicting the bond distance and vibrational frequency. While for the dissociation energy, PBE1PBE has excellent performance in reproducing the experimental value, followed by MPW1PW91 and B3P86.
- OSTI ID:
- 20643834
- Journal Information:
- Physical Review. A, Vol. 69, Issue 6; Other Information: DOI: 10.1103/PhysRevA.69.064502; (c) 2004 The American Physical Society; Country of input: International Atomic Energy Agency (IAEA); ISSN 1050-2947
- Country of Publication:
- United States
- Language:
- English
Similar Records
An assessment of density functional methods for studing molecular adsorption in cluster models of zeolites.
The computation of ionization potentials for second-row elements by ab initio and density functional theory methods