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Ab initio calculation of excited state dipole polarizability - Application to the first 1, 3 Σ + g,u states of Li 2

  • M. Mérawa
  • M. Rérat

Abstract:

Firstly, imaginary frequency-dependent dipole polarizabilities of Li in its 2 S ground state and the first 2 P 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, 3 Σ + g,u 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 

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Copyright information

© EDP Sciences, Springer-Verlag, Società Italiana di Fisica 2001

Authors and Affiliations

  • M. Mérawa
    • 1
  • M. Rérat
    • 1
  1. 1.Laboratoire de Chimie Structurale (UMR 5624 du CNRS), Université de Pau, 64000 Pau, FranceFR

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