Digitale Medien
College Park, Md.
:
American Institute of Physics (AIP)
The Journal of Chemical Physics
100 (1994), S. 938-944
ISSN:
1089-7690
Quelle:
AIP Digital Archive
Thema:
Physik
,
Chemie und Pharmazie
Notizen:
Results of the first theoretical study of the electronic structure of all the molecular states of BaLi dissociating into the six lowest limits Ba+Li are reported. The method used is similar to that used previously with success to describe the molecule BaH [J. Chem. Phys. 96, 7646 (1992)]. For the bound states 2,4Λ(±) (spin–orbit effects neglected) and Ω(±) (spin–orbit effects included), all previously unknown values of a set of spectroscopic constants are displayed. They have been very helpful in the analysis of the (2)2Π→X 2Σ+ system of BaLi recently observed in our laboratory and presented in the following paper. An agreement of ≈1.5% for the energy Te of the (2)2Π state, as well as for rotational constants Bv=0 of both states (2)2Π and X 2Σ+ and of ≈9% for the spin–orbit parameter Av=0 of the (2)2Π state, is obtained between theoretical predictions and experimental observations.
Materialart:
Digitale Medien
URL:
http://dx.doi.org/10.1063/1.466575
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