Topological analysis of the charge density response of a Ni4 cluster to a probe H2 molecule

J. Guo*, D. E. Ellis, R. F.W. Bader, P. J. MacDougall

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

4 Scopus citations

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 languageEnglish (US)
Pages (from-to)201-221
Number of pages21
JournalJournal of Cluster Science
Volume1
Issue number2
DOIs
StatePublished - 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

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