Abstract
Applications of the discrete variational (DV) Xα molecular orbital method based on the self-consistent Hartree-Fock-Slater model to metal clusters are presented. Numerical basis functions are utilized in the present calculations. Variations of orbital energies and populations with exchange scaling parameter α are investigated. It is proved that the self-consistent-charge (SCC) approximation to the SCF method gives accurate orbital energies. The numerical basis SCC-DV-Xα method is shown to be very efficient for studies of rather large metal clusters such as Ni 13 .
Keywords
Cluster (spacecraft)Basis (linear algebra)PhysicsScalingMolecular orbitalCharge (physics)Hartree–Fock methodMetalFragment molecular orbitalAtomic physicsMaterials scienceQuantum mechanicsMoleculeMathematicsComputer scienceGeometry
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Publication Info
- Year
- 1978
- Type
- article
- Volume
- 45
- Issue
- 3
- Pages
- 875-883
- Citations
- 1012
- Access
- Closed
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Cite This
Hirohiko Adachi,
Masaru Tsukada,
Chikatoshi Satoko
(1978).
Discrete Variational Xα Cluster Calculations. I. Application to Metal Clusters.
Journal of the Physical Society of Japan
, 45
(3)
, 875-883.
https://doi.org/10.1143/jpsj.45.875
Identifiers
- DOI
- 10.1143/jpsj.45.875