Abstract
Local density self-consistent field (SCF) discrete variational Xα calculations are performed on a Ni4 tetrahedron interacting with a probe H2 molecule in special geometries. Optimized basis functions generated from the spherically averaged SCF potential are used. Topological charge-density analyses and binding energy calculations are used to study a portion of the energy surface for the approach of the H2 molecule toward the Ni4 tetrahedron. The effect of the H2 molecule on Ni-Ni, Ni-H bonds and changes in the H-H covalent bond are investigated with the help of the ∇ρ field and various data at its critical points. The qualitative relationship between these data and the calculated binding energies is exploited.
Original language | English (US) |
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Pages (from-to) | 201-221 |
Number of pages | 21 |
Journal | Journal of Cluster Science |
Volume | 1 |
Issue number | 2 |
DOIs | |
State | Published - Jun 1 1990 |
Keywords
- Ni
- Xα calculations
- binding energy calculations
- charge density analyses
- density function theory
- transition metal clusters
ASJC Scopus subject areas
- Biochemistry
- Chemistry(all)
- Materials Science(all)
- Condensed Matter Physics