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Ab initio study of the spin-orbit coupling between the A1Σ +u and b 3Πu electronic states of Na2

Abstract : Accurate ab initio representation of the ground X1Σ +g , excited A1Σ +u and b3Πu electronic states of Na$_2$ are computed, along with transition dipole moment between X1Σ +g and A1Σ +u and the spin-orbit coupling term between A1Σ +u andb3Πu . These data are used to simulate an experiment involving these three states to investigate the effect of spin-orbit coupling on the dynamics of a wave packet oscillating on the A1Σ +u state (S. Rutz et al. Chem. Phys. Lett., 257, 365-373 (1996)).
Keywords : Physical Sciences
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Satchin Soorkia, Frederic Le Quere, Céline Léonard, Detlev Figgen. Ab initio study of the spin-orbit coupling between the A1Σ +u and b 3Πu electronic states of Na2. Molecular Physics, Taylor & Francis, 2007, 105 (09), pp.1095-1104. ⟨10.1080/00268970601161574⟩. ⟨hal-00513072⟩

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