Theoretical study on the electronic states of NaLi.
Configuration interaction calculations have been carried out on electronic states of the NaLi molecule and the cation NaLi(+). Potential energy curves are presented for the lowest nine (1)Sigma(+), seven (1)Pi, four (1)Delta, eight (3)Sigma(+), seven (3)Pi, and four (3)Delta states of NaLi as well as for the lowest ten (2)Sigma(+), six (2)Pi, and two (2)Delta states of NaLi(+). The results of the present many-electron configuration interaction calculations on the cation are in support of previous core-polarization effective potential calculations. The present calculations on the NaLi molecule are complementary to previous theoretical work on this system, including recently observed electronic states that had not been calculated previously as well as an investigation of nonadiabatic effects leading to spectral perturbations. Furthermore, ab initio potential energy curves of the neutral and the ground state of the cation are employed to determine quantum defect that may be employed to generate potential energy curves for nd and (n+1)p (for n>3) Rydberg states of NaLi. The present results on the 3 (1)Pi and 4 (1)Pi states are in good agreement with recent experimental work, whereas on the basis of theoretical data, the recently observed state 5 (1)Pi is better described as 6 (1)Pi.
Petsalakis
Ioannis D
ID
Theoretical and Physical Chemistry Institute, The National Hellenic Research Foundation, 48 Vassileos Constantinou Ave., Athens 116 35, Greece.
Tzeli
Demeter
D
Theodorakopoulos
Giannoula
G