Treating $I^{-}$ anion as a zero-electron system : the $LiI^{-}$ and $CsI^{-}$ alkali halides anions. - Archive ouverte HAL Accéder directement au contenu
Article Dans Une Revue Chemical Physics Année : 2003

Treating $I^{-}$ anion as a zero-electron system : the $LiI^{-}$ and $CsI^{-}$ alkali halides anions.

Résumé

he accuracy of a full core treatment of $\rm I^-$ anion based on a zero-electron pseudo-potential ($ZEP$) including core polarization pseudo-potential ($CPP$) is examined on reference compounds $\rm LiI^-$ and $\rm CsI^-$ considered as one-electron systems. The results are compared to {\itshape ab initio} $CASPT2$ calculations involving 8 active electrons on iodine and 3 (respectively 9) on lithium (respectively cesium). An original scheme is proposed to build a pseudo-potential describing the short-range electron-$\rm I^-$ interaction beyond the point charge approximation. The importance of the $ZEP$ in one-electron calculations is estimated for the mentioned anions.
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Dates et versions

hal-00003049 , version 1 (11-10-2004)

Identifiants

  • HAL Id : hal-00003049 , version 1

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Vincent Robert, Fernand Spiegelman, Marie-Bernadette Lepetit. Treating $I^{-}$ anion as a zero-electron system : the $LiI^{-}$ and $CsI^{-}$ alkali halides anions.. Chemical Physics, 2003, 287, pp.217. ⟨hal-00003049⟩
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