Broken-symmetry unrestricted hybrid density functional calculations on nickel dimer and nickel hydride.

@article{Diaconu2004BrokensymmetryUH,
  title={Broken-symmetry unrestricted hybrid density functional calculations on nickel dimer and nickel hydride.},
  author={Cristian V. Diaconu and Art E. Cho and Jimmie D. Doll and David L. Freeman},
  journal={The Journal of chemical physics},
  year={2004},
  volume={121 20},
  pages={10026-40}
}
In the present work we investigate the adequacy of broken-symmetry unrestricted density functional theory for constructing the potential energy curve of nickel dimer and nickel hydride, as a model for larger bare and hydrogenated nickel cluster calculations. We use three hybrid functionals: the popular B3LYP, Becke's newest optimized functional Becke98, and the simple FSLYP functional (50% Hartree-Fock and 50% Slater exchange and LYP gradient-corrected correlation functional) with two basis… CONTINUE READING
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