Investigating the M*He exciplexes, M={Li,Na,K,Rb,Cs,Fr}: density functional approach.
Potential curves for the ground and the first lowest excited states of the MHe (where M={Li,Na,K,Rb,Cs,Fr}) exciplexes are calculated using the density functional theory (DFT) formalism. Relativistic calculations are carried out with and without spin-orbit (SO) coupling effect, using a zeroth order regular approximation (ZORA) approach. The depth De and position Re parameters of the potential curves for the case without spin-orbit effect are presented and compared with other works. Potential curves for Li-He, Cs-He, and Fr-He without spin-orbit effect and Cs-He with the spin-orbit effect are shown. A bond analysis is presented too, since the central interest of the study of the exciplexes is the nature and the existence of the bonding states that are the origin of emission spectra observed experimentally for these systems.
Zbiri
Mohamed
M
Department of Chemistry, University of Fribourg, Chemin du Musée 9, 1700 Fribourg, Switzerland. mohamed.zbiri@unifr.ch
Daul
Claude
C