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

Abstract : 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.
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European Physical Journal D, 2001, 17 (3), pp.329-335. 〈10.1007/s100530170007〉
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https://hal.archives-ouvertes.fr/hal-01610606
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Soumis le : mercredi 4 octobre 2017 - 19:07:31
Dernière modification le : jeudi 11 janvier 2018 - 06:28:13

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M. Mćrawa, Michel Rérat. Ab initio calculation of excited state dipole polarizability - Application to the first 1,3Σ+ g,u states of Li2. European Physical Journal D, 2001, 17 (3), pp.329-335. 〈10.1007/s100530170007〉. 〈hal-01610606〉

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