Ab initio calculation of excited state dipole polarizability - Application to the first 1,3Σ+ g,u states of Li2

M. Mérawa , Michel Rérat (1)

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

Firstly, imaginary frequency-dependent dipole polarizabilities of Li in its 2S ground state and the first 2P excited state are calculated from a time-dependent gauge-invariant method using effective core pseudo-potentials and the multi-configuration one-electron wave function. C6 dispersion coefficients of the 2s + 2s and 2s + 2p dissociations are deduced and also compared with all-electron values. Then, static polarizabilities of Li2 in its ground and first excited 1,3Σ+ g,u states are obtained at interatomic distance corresponding to the energy minimum of each state.

Domaines: Chimie théorique et/ou physique

M. Mérawa, Michel Rérat. Ab initio calculation of excited state dipole polarizability - Application to the first 1,3Σ+ g,u states of Li2. The European Physical Journal D : Atomic, molecular, optical and plasma physics, 2001, 17 (3), pp.329-335. ⟨10.1007/s100530170007⟩. ⟨hal-01610606⟩