CASSCF/CI calculations of low-lying states and potential energy surfaces of Au/sub 3/

Journal Article · Fri May 15 04:00:00 EDT 1987 · J. Chem. Phys.; (United States)

OSTI ID:6596511

Balasubramanian, K; Liao, M Z

Complete active space MCSCF (CASSCF) and second-order configuration interaction (SOCI) calculations of low-lying electronic states (/sup 2/B/sub 2/,/sup 2/A/sub 1/) of Au/sub 3/ as well as the /sup 1/..sigma../sup +//sub g/ state of Au/sub 2/ are carried out. The bending potential energy surfaces of /sup 2/A/sub 1/ and /sup 2/B/sub 2/ states are also presented. A barrier is found in the potential energy surface of the /sup 2/A/sub 1/ state in moving from the linear to bent structure. Two nearly-degenerate structures are found for the ground state. The /sup 2/..sigma../sup +//sub u/ state arising from the linear structure with an Au--Au bond length of 2.66 A is only 3.2 kcal/mol below the /sup 2/A/sub 1/ bent state. The equilibrium geometry of the /sup 2/A/sub 1/ state is an isosceles triangle with an apex angle of 54/sup 0/. The Au/sub 3/ cluster is found to be more stable than the gold dimer. The effect of d correlation is studied on Au/sub 2/ by carrying out MRSDCI (multireference singles and doubles CI) calculations on the /sup 1/..sigma../sup +//sub g/ state of Au/sub 2/ which include excitations from the d orbitals.

• Research Organization: Department of Chemistry, Arizona State University, Tempe, Arizona 85287
• OSTI ID: 6596511
• Journal Information: J. Chem. Phys.; (United States), Journal Name: J. Chem. Phys.; (United States) Vol. 86:10; ISSN JCPSA
• Country of Publication: United States
• Language: English

Related Subjects

640302* -- Atomic
Molecular & Chemical Physics-- Atomic & Molecular Properties & Theory
74 ATOMIC AND MOLECULAR PHYSICS
ADDUCTS
CHEMICAL BONDS
CONFIGURATION INTERACTION
ELECTRONIC STRUCTURE
ELEMENTS
ENERGY
GOLD
METALS
MOLECULES
POTENTIAL ENERGY
TRANSITION ELEMENTS