Theoretical calculation of the low laying electronic states of the molecule NaCs with spin-orbit effect.
The potential energy curves have been calculated for the 59 lowest electronic states of the molecule NaCs including the spin-orbit effect within the range of 4.5a(0)-20.0a(0) of the internuclear distance R. Using an ab initio method, the calculation is based on a nonempirical pseudopotentials which take into consideration the spin-orbit effect. Gaussian basis sets have been used for both atoms, and the spin-orbit effects have been taken into consideration. The spectroscopic constants have been calculated for 56 electronic states. The components of the spin-orbit splitting have been identified for the states (1,2,4)(3)Pi. The comparison of the present results with those available in the literature shows a very good agreement.
Korek
M
M
Faculty of Science, Beirut Arab University, P.O. Box 11-5020 Riad El Solh, Beirut 1107 2809, Lebanon. fkorek@cyberia.net.lb
Bleik
S
S
Allouche
A R
AR