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