Potential energy curves and spin-orbit coupling of light alkali-heavy rare gas molecules - Archive ouverte HAL
Article Dans Une Revue The Journal of Chemical Physics Année : 2013

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

Résumé

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.

Dates et versions

hal-02394867 , version 1 (05-12-2019)

Identifiants

Citer

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