Geometries and energy separations of 14 electronic states of Au sub 4

Journal Article · Fri Sep 15 04:00:00 EDT 1989 · Journal of Chemical Physics; (USA)

DOI:https://doi.org/10.1063/1.457625· OSTI ID:5593966

Balasubramanian, K; Feng, P Y; Liao, M Z ^[1]

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1. Department of Chemistry, Arizona State University, Tempe, Arizona 85287-1604 (US)

Multiconfiguration SCF (MCSCF) followed by multireference configuration interaction calculations are carried out on 14 electronic states of Au{sub 4} . The low-lying electronic states are studied further using multireference singles + doubles CI (MRSDCI) calculations including excitations from the {ital d} shells. The ground state of Au{sub 4} is found to be a closed shell {sup 1} {ital A}{sub 1} state with an equilibrium geometry of rhombus. Two excited states of {sup 3} {ital B}{sub 2} symmetry with rhombus and square geometries were found to lie 0.98 and 1.12 eV above the ground state. The spin--orbit effects were included using the relativistic configuration interaction method (RCI). Accurate MRSDCI calculations which included up to 1.5 million configurations on the ground states of Au{sub 2} and Au{sub 3} are also performed with the objective of comparing the binding energies of Au{sub 2} --Au{sub 4} . The gold tetramer is found to be much more stable in comparison to the trimer and dimer.

• OSTI ID: 5593966
• Journal Information: Journal of Chemical Physics; (USA), Journal Name: Journal of Chemical Physics; (USA) Vol. 91:6; ISSN JCPSA; ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

640302* -- Atomic
Molecular & Chemical Physics-- Atomic & Molecular Properties & Theory
74 ATOMIC AND MOLECULAR PHYSICS
ADDUCTS
AGGLOMERATION
CONFIGURATION INTERACTION
CORRELATIONS
ELECTRON CORRELATION
ELECTRONIC STRUCTURE
ELEMENTS
GEOMETRY
GOLD
MATHEMATICS
METALS
TRANSITION ELEMENTS