Stability of the HgS molecule and spectroscopy of its low lying electronic states - Archive ouverte HAL Accéder directement au contenu
Article Dans Une Revue Molecular Physics Année : 2007

Stability of the HgS molecule and spectroscopy of its low lying electronic states

Résumé

Large scale Multireference Configuration Interactions (MRCI) and energy consistent relativistic pseudopotential have been used to investigate the electronic structure, stability and spectroscopy of the low lying electronic states of the HgS molecule. The relative position of the two lowest electronic states was found very sensitive to the quality of the basis set. Spin-orbit effects were taken into account leading to accurate spectroscopic data useful for the identification of the molecule. Transition energy between the lowest components of the two states has been evaluated to be 0.142 eV (3.5 kcal/mol). The predissociation of the X state has been analysed and the effective dissociation energy of the X state can be estimated to be 0.47 eV (6.5 kcal/mol).

Mots clés

Fichier principal
Vignette du fichier
PEER_stage2_10.1080%2F00268970701305501.pdf (296.37 Ko) Télécharger le fichier
Origine : Fichiers produits par l'(les) auteur(s)
Loading...

Dates et versions

hal-00513090 , version 1 (01-09-2010)

Identifiants

Citer

Gilberte Chambaud. Stability of the HgS molecule and spectroscopy of its low lying electronic states. Molecular Physics, 2007, 105 (09), pp.1207-1216. ⟨10.1080/00268970701305501⟩. ⟨hal-00513090⟩

Collections

PEER UNIV-EIFFEL
24 Consultations
120 Téléchargements

Altmetric

Partager

Gmail Facebook X LinkedIn More