Ab initio calculation of excited state dipole polarizability -Application to the first 1,3Σ+g,u states of Li2
Laboratoire de Chimie Structurale (UMR 5624 du CNRS) , Université de Pau, 64000 Pau, France
Corresponding author: a email@example.com
Revised: 14 September 2001
Published online: 15 December 2001
Firstly, imaginary frequency-dependent dipole polarizabilities of Li in its ground state and the first 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 states are obtained at interatomic distance corresponding to the energy minimum of each state.
PACS: 31.15.Ar – Ab initio calculations / 31.50.Df – Potential energy surfaces for excited electronic states / 33.15.Kr – Electric and magnetic moments (and derivatives), polarizability, and magnetic susceptibility
© EDP Sciences, Società Italiana di Fisica, Springer-Verlag, 2001