2016-10-042016-10-042013Galbis Fuster, E., Douady, J., Jacquet, E., Giglio, E. y Gervais, B. (2013). Potential energy curves and spin-orbit coupling of light alkali-heavy rare gas molecules. Journal of Chemical Physics, 138 (1), 014314-.0021-9606http://hdl.handle.net/11441/46896The 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) = 〈2Π 1/2|ĤSO|2Π1/2〉 and b(R) = 〈2Π-1/2|ĤSO| 2Σ1/2〉 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 calculationsapplication/pdfengAttribution-NonCommercial-NoDerivatives 4.0 Internacionalhttp://creativecommons.org/licenses/by-nc-nd/4.0/Diatomic moleculesExperimental measurementsInter-atomic distancesPotential energy curvesRare gasSpin orbitsSpin-orbit couplingsinfo:eu-repo/semantics/articleinfo:eu-repo/semantics/openAccess10.1063/1.4773019https://idus.us.es/xmlui/handle/11441/46896