Potential energy curves and spin-orbit coupling of light alkali-heavy rare gas molecules

E. Galbis (1) , Eric Giglio (1) , Julie Douady (1) , Benoit Gervais (1) , Emmanuelle Jacquet

1 CIMAP - UMR 6252 - Centre de recherche sur les Ions, les MAtériaux et la Photonique

The potential energy curves of the X, A, and B states of alkali-rare gas diatomic molecules, MKr and MXe, are investigated for M = Li, Na, K. The molecular spin-orbit coefficients a(R)=〈(2)Π(12)|Ĥ(SO)|(2)Π(12)〉 and b(R)=〈(2)Π(-12)|Ĥ(SO)|(2)Σ(12)〉 are calculated as a function the interatomic distance R. We show that a(R) increases and b(R) decreases as R decreases. This effect becomes less and less important as the mass of the alkali increases. A comparison of the rovibrational properties deduced from our calculations with experimental measurements recorded for NaKr and NaXe shows the quality of the calculations.

Domaines: Matière Condensée [cond-mat]

E. Galbis, Eric Giglio, Julie Douady, Benoit Gervais, Emmanuelle Jacquet. Potential energy curves and spin-orbit coupling of light alkali-heavy rare gas molecules. Journal of Chemical Physics, 2013, 138 (1), pp.014314. ⟨10.1063/1.4773019⟩. ⟨hal-02394867⟩