https://doi.org/10.1140/epjd/e2012-30170-9
Regular Article
Theoretical calculations on the NaS and NaS+ radicals: electronic structure, spectroscopy and spin-orbit couplings*
1
Université Tunis El Manar, Laboratoire de Spectroscopie Atomique,
Moléculaire et Applications, Département de Physique, Faculté des Sciences de
Tunis, 1060
Tunis,
Tunisia
2
Université Paris-Est, Laboratoire Modélisation et Simulation Multi
Échelle, MSME UMR 8208 CNRS, 5 bd
Descartes, 77454
Marne-la-Vallée,
France
a e-mail: hochlaf@univ-mlv.fr
Received:
11
March
2012
Received in final form:
2
April
2012
Published online:
23
May
2012
We used an ab initio methodology for the computation of the potential energy curves of the lowest electronic states of NaS and NaS+ diatomics. Using these highly correlated wavefunctions, we calculated their spin-orbit couplings. The X2Π and the A2Σ+ electronic states of NaS are found to possess deep potential wells. The upper bound electronic states have either shallow potential wells located in the molecular region or potentials of ~1 eV depth located for large NaS distances. For NaS+, our calculations reveal the existence of shallow potentials for all states correlating to the four lowest dissociation limits. Using our potentials, we calculated an accurate set of spectroscopic constants for NaS and NaS+. Most of the data relative to the electronic excited states represent predictions. The spin-orbit induced predissociation of NaS(A2Σ+ is discussed. Finally, our cationic potentials and the NaS(X2Π) potential were used for the prediction of the single ionization spectrum of NaS.
Key words: Molecular Physics and Chemical Physics
Tables S1–S7 are only available in electronic form at www.epj.org
© EDP Sciences, Società Italiana di Fisica and Springer-Verlag 2012