Abstract
A procedure for directly fitting the potential energy curve of a diatomic molecule has been applied to the X 1∑ + 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.
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Schedule a callMore From: Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy
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