Reduced basis set for the gold atom in cluster complexes

Harold Basch, Mark A Ratner

Research output: Contribution to journalArticle

5 Citations (Scopus)

Abstract

To extend the metal cluster size used in interfacing between bulk metals and molecules in ab initia studies of molecular electronics and chemisorption, a reduced size atomic orbital basis set for the gold atom has been generated. Based on the SKBJ relativistic effective core potential set, the three component 5d Gaussian orbital basis set is completely contracted. Comparisons between the full and reduced basis set in Au atom clusters and cluster complexes for geometry, bond distances, dipole moments, atomic charges, spin, bond dissociation energies, lowest energy harmonic frequencies, electron affinities, ionization energies, and density of states distributions show the contracted set to be a viable replacement for the full basis set. This result is obtained using both the B3LYP and BPW91 exchange-correlation potentials in density functional theory.

Original languageEnglish
Pages (from-to)899-906
Number of pages8
JournalJournal of Computational Chemistry
Volume25
Issue number7
DOIs
Publication statusPublished - May 2004

Fingerprint

Gold
Metals
Molecular electronics
Atoms
Electron affinity
Ionization potential
Dipole moment
Chemisorption
Density functional theory
Molecules
Geometry
Energy
Density of States
Ionization
Density Functional
Dipole
Affine transformation
Replacement
Lowest
Harmonic

Keywords

  • Atomic orbital basis set
  • Cluster complexes

ASJC Scopus subject areas

  • Chemistry(all)
  • Safety, Risk, Reliability and Quality

Cite this

Reduced basis set for the gold atom in cluster complexes. / Basch, Harold; Ratner, Mark A.

In: Journal of Computational Chemistry, Vol. 25, No. 7, 05.2004, p. 899-906.

Research output: Contribution to journalArticle

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