Theoretical study of the low-lying adiabatic states of the NaLi + molecular ion - Laboratoire de Chimie Physique-Matière et Rayonnement Accéder directement au contenu
Article Dans Une Revue Chemical Physics Année : 2018

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
Fichier principal
Vignette du fichier
PDF file of Published paper.pdf (252.73 Ko) Télécharger le fichier
Origine : Fichiers produits par l'(les) auteur(s)
Loading...

Dates et versions

hal-01835249 , version 1 (11-07-2018)

Identifiants

Citer

Djamal Rabli, Ronald Mccarroll. Theoretical study of the low-lying adiabatic states of the NaLi + molecular ion. Chemical Physics, 2018, 511, pp.63 - 70. ⟨10.1016/j.chemphys.2018.06.004⟩. ⟨hal-01835249⟩
228 Consultations
90 Téléchargements

Altmetric

Partager

Gmail Facebook X LinkedIn More