Theoretical investigation of the ground and low-lying excited states of gallium and indium silicides, GaSi and InSi.
The electronic structure and the bonding of 13 electronic states of the diatomic gallium silicide (GaSi) and indium silicide (InSi) have been studied by multireference configuration interaction and coupled clusters methods in conjunction with the basis set (aug-)cc-pwCVQZ(-PP). Potential energy curves have been constructed for all states. Binding energies, spectroscopic parameters, and dipole moments have been calculated. Moreover, the bonding in the different states is analyzed. The potential energy curves of the two molecules, GaSi and InSi, are similar. The binding energies and the bond distances of the ground states of the molecules, X (4)Sigma(-), are D(e)=56.2 kcal/mol (GaSi) and 51.9 kcal/mol (InSi) and R(e)=2.406 A (GaSi) and 2.603 A (InSi). The first excited state a (2)Sigma(-) is calculated at 17 kcal/mol above the ground state in both molecules.
Tzeli
Demeter
D
Theoretical and Physical Chemistry Institute, National Hellenic Research Foundation, 48 Vassileos Constantinou Ave., Athens 116 35, Greece. dtzeli@eie.gr
Petsalakis
Ioannis D
ID
Theodorakopoulos
Giannoula
G