CASSCF/CI calculations of low-lying states and potential energy surfaces of Au/sub 3/
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), Vol. 86:10
- Country of Publication:
- United States
- Language:
- English
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