The application of direct potential fitting to the X1sigma+ ground electronic states of LiCl, TlCl, RbF and CsF.
A procedure for directly fitting the potential energy curve of a diatomic molecule has been applied to the X1sigma+ ground states of LiCl, TlCl, RbF and CsF. Extensive, high-precision infrared and pure-rotational data sets for all isotopomers of the aforementioned molecules have been employed in direct least-squares fits of a radially dependent Hamiltonian operator. The Born-Oppenheimer potentials are represented by a modified Lennard-Jones function that is shown to be flexible and provide the proper behavior in the long-range region of the potential. While the potential fits of LiCl and TlCl required the inclusion of Born-Oppenheimer breakdown functions, no such functions were necessary for either RbF or CsF.
Melville
T C
TC
Department of Chemistry, Dalhousie University, Halifax, Nova Scotia, Canada.
Coxon
J A
JA
D002586:Cesium / Q000737:chemistry*; D004583:Electrons; D005459:Fluorides / Q000737:chemistry*; D018021:Lithium Chloride / Q000737:chemistry*; D012413:Rubidium; D013055:Spectrophotometry, Infrared / Q000379:methods; D013793:Thallium / Q000737:chemistry*
D002586:Cesium; C027549:thallium chloride; D013793:Thallium; D018021:Lithium Chloride; D012413:Rubidium; D005459:Fluorides; C027754:cesium fluoride