Theoretical study of the spectroscopy and radiative transition properties of NS

摘要

The low-lying electronic states (X~2Π, a~4Π, b~4σ~-, B~2Π, 1~2Φ, A~2δ and B'~2σ~+) of the NS molecule are computed at the AV5Z/CASSCF/MRCI+Q+DK level of theory. The potential energy curves are presented for these states; the corresponding spectroscopic constants are reported. Electronic transition moment functions, Einstein coefficients, Franck-Condon factors and radiative lifetimes for the B~2Π-X~2Π, B'~2σ~+-X~2Π and A~2δ-X~2Π system have been calculated. The F-C factors of the B~2Π are in good agreement with the corresponding RKR data. The B'~2σ~+ state possesses a barrier in the potential energy curve, located at about 2.16?. The height of the barrier is predicted to be 7890cm~(-1).