Theoretical study of the low-lying adiabatic states of the NaLi + molecular ion
Résumé
With one active electron, the NaLi+ cation is a relatively simple system to study, and a good candidate for which results issue from different approaches can be compared to cross check the reliability of different theoretical methods for the calculation of the adiabatic potential energies. However, comparison of the ab initio results of Berriche (2003) and those of Magnier and Frécon (2001), employing model potential methods, is showing a serious disagreement concerning several molecular states. In particular, the low-lying states and obtained by Magnier and Frécon, are found to be repulsive whereas they are attractive when ab initio methods are used.
Domaines
Chimie
Origine : Fichiers produits par l'(les) auteur(s)
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