Investigating the M*He exciplexes, M = {Li,Na,K,Rb,Cs,Fr}: Density functional approach
- Zbiri, Mohamed University of Fribourg
- Daul, Claude University of Fribourg
-
2004
Published in:
- Journal of Chemical Physics. - 2004, vol. 121, no. 23, p. 11625-11628
English
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.
- Faculty
- Faculté des sciences et de médecine
- Department
- Département de Chimie
- Language
-
- English
- Classification
- Physics
- License
- License undefined
- Identifiers
-
- RERO DOC 4825
- DOI 10.1063/1.1810133
- Persistent URL
- https://folia.unifr.ch/unifr/documents/299648
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