M. Molski et J. Konarski, A NONLINEAR HAMILTONIAN DESCRIBING THE ROVIBRATIONAL STATES OF DIATOMIC-MOLECULES, Theoretica Chimica Acta, 85(5), 1993, pp. 325-334
On the basis of the deformable body model and harmonic potential appro
ximation a nonlinear quantum-mechanical Hamiltonian describing rovibra
tional states of diatomic molecules has been derived. The obtained for
mula is applied in evaluation of molecular constants and for predictio
n of rovibrational and rotational spectra of the selected two-atomic s
ystems giving quite satisfactory reproduction of the data values using
only two molecular and one semiempirical parameters. This additional
parameter is responsible for the change of curvature of internuclear p
otential in the excited rotational states, and may be viewed as an ind
icator of molecular susceptibility to rotation induced dissociation of
a molecule.