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

Satchin Soorkia (1) , Frederic Le Quere (2) , Céline Léonard (3) , Detlev Figgen (4)

1 CEA
2 LCT - Laboratoire de Chimie Théorique
3 UPEM - Université Paris-Est Marne-la-Vallée
4 Institut für Theoretische Chemie

Accurate ab initio representation of the ground X¹Σ ⁺_g , excited A¹Σ ⁺_u and b³Π_u 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 andb³Π_u . 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)).

Mots clés: Physical Sciences

Satchin Soorkia, Frederic Le Quere, Céline Léonard, Detlev Figgen. Ab initio study of the spin-orbit coupling between the A¹Σ ⁺_u and b ³Π_u electronic states of Na₂. Molecular Physics, 2007, 105 (09), pp.1095-1104. ⟨10.1080/00268970601161574⟩. ⟨hal-00513072⟩