An investigation of density functionals: The first-row transition metal dimer calculations
10.1063/1.480546
Crossref journal-article
AIP Publishing
The Journal of Chemical Physics (317)
Abstract

The performance of different density functional theory (DFT) methods was investigated in the calculations of the bond length and the binding energy of the first-low transition metal dimers. The 4s–3d interconfigurational energies and 4s and 3d ionization potentials were also calculated for the first-row transition metal atoms. In general, the hybrid DFT method, B3LYP, yields the bond lengths that are too short compared to the experimental ones. In contrast, the optimized bond lengths by nonhybrid DFT methods such as BOP or PW91 are in good agreement with the experiment. It was also found that nonhybrid DFT methods overestimate the binding energies, because they have a tendency to overstabilize the electron configurations that contain the atomic and molecular orbitals in a higher angular momentum open shell. The hybrid DFT method yields more accurate binding energies, but it estimates rather poor energy gaps between states whose spin multiplicity is quite different.

Bibliography

Yanagisawa, S., Tsuneda, T., & Hirao, K. (2000). An investigation of density functionals: The first-row transition metal dimer calculations. The Journal of Chemical Physics, 112(2), 545–553.

Authors 3
  1. Susumu Yanagisawa (first)
  2. Takao Tsuneda (additional)
  3. Kimihiko Hirao (additional)
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Dates
Type When
Created 23 years, 1 month ago (July 26, 2002, 8:46 a.m.)
Deposited 1 year, 6 months ago (Feb. 6, 2024, 1:43 p.m.)
Indexed 1 month, 2 weeks ago (July 8, 2025, 5:48 a.m.)
Issued 25 years, 7 months ago (Jan. 8, 2000)
Published 25 years, 7 months ago (Jan. 8, 2000)
Published Print 25 years, 7 months ago (Jan. 8, 2000)
Funders 0

None

@article{Yanagisawa_2000, title={An investigation of density functionals: The first-row transition metal dimer calculations}, volume={112}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.480546}, DOI={10.1063/1.480546}, number={2}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Yanagisawa, Susumu and Tsuneda, Takao and Hirao, Kimihiko}, year={2000}, month=jan, pages={545–553} }