Electronic Resource
College Park, Md.
:
American Institute of Physics (AIP)
The Journal of Chemical Physics
91 (1989), S. 3561-3570
ISSN:
1089-7690
Source:
AIP Digital Archive
Topics:
Physics
,
Chemistry and Pharmacology
Notes:
Multiconfiguration SCF (MCSCF) followed by multireference configuration interaction calculations are carried out on 14 electronic states of Au4 . The low-lying electronic states are studied further using multireference singles + doubles CI (MRSDCI) calculations including excitations from the d shells. The ground state of Au4 is found to be a closed shell 1 A1 state with an equilibrium geometry of rhombus. Two excited states of 3 B2 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 Au2 and Au3 are also performed with the objective of comparing the binding energies of Au2 –Au4 . The gold tetramer is found to be much more stable in comparison to the trimer and dimer.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1063/1.457625
|
Location |
Call Number |
Expected |
Availability |
