Long-range dispersion coefficients for the low-lying electronic states of Mg2 from the calculation of the frequency-dependent dipole polarizabilities of Mg in its ground and excited states

M. Mérawa , Didier Bégué (1) , Michel Rérat (1) , Claude Pouchan (1)

1 IPREM - Institut des sciences analytiques et de physico-chimie pour l'environnement et les materiaux

The frequency-dependent dipole polarizabilities are calculated for the five lowest states 31S; 41S; 31P; 33P and 43S of Mg by using our time-dependent gauge invariant method (TDGI). Estimations of the long-range dispersion coefficients for all the first-molecular states dissociations of Mg2 are proposed. Accuracy of the results is checked through the calculations obtained from a length, a velocity and a mixed approach in the formulation of the oscillator strengths and the corresponding dynamic dipole polarizabilities. In all cases, the length results appear as a reference for the comparison with some previous works concerning the ground state. The long-range coefficients reported for almost all the low-lying states are new and predict a repulsive interaction between the 41S states. © 2001 Elsevier Science B.V.

Domaines: Chimie théorique et/ou physique

M. Mérawa, Didier Bégué, Michel Rérat, Claude Pouchan. Long-range dispersion coefficients for the low-lying electronic states of Mg2 from the calculation of the frequency-dependent dipole polarizabilities of Mg in its ground and excited states. Chemical Physics Letters, 2001, 334 (4-6), pp.403-410. ⟨10.1016/S0009-2614(00)01317-8⟩. ⟨hal-01598761⟩