Ground-state properties of MH, MCl, and M2 (M=Cu, Ag, and Au) calculated by a scalar relativistic density functional theory
✍ Scribed by Toshihisa Suzumura; Takahito Nakajima; Kimihiko Hirao
- Publisher
- John Wiley and Sons
- Year
- 1999
- Tongue
- English
- Weight
- 469 KB
- Volume
- 75
- Category
- Article
- ISSN
- 0020-7608
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✦ Synopsis
The effects of relativity on the bond lengths, vibrational frequencies, dissociation energies, and dipole moments of the ground states of the group IB hydrides Ž . MH, chlorides MCl, and dimers M M s Cu, Ag, and Au have been studied by 2 Ž . relativistic density functional theory DFT with the B88 plus one-parameter progressive Ž . BOP exchange᎐correlation functional. The relativistic effects were included through a Ž . scalar relativistic scheme by the elimination of the small components RESC of the four-component Dirac spinors. Comparisons were made between all-electron results using the nonrelativistic Hamiltonian, results with quasi-relativistic effective core Ž . potentials ECP , and results with a spin-free RESC scheme. The RESC approach clearly works very well. The bond distances, vibrational frequencies, and dissociation energies show a good agreement with the experiment. The expected trends of bond length decrease, harmonic vibrational frequency increase, and dipole moment decrease with relativity are found. Although the dissociation energy increases with the relativity for hydrides and dimers, the reverse trend is observed for chlorides. A quasi-relativistic ECP also works well for hydrides. However, ECP gives rather poor description for chlorides and dimers.