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