Portal de Periódicos da CAPES

Improved expressions for the Schiöberg potential energy models for diatomic molecules

2012; Elsevier BV; Volume: 278; Linguagem: Inglês

10.1016/j.jms.2012.07.001

1096-083X

Pingquan Wang, Jianyi Liu, Liehui Zhang, Siyi Cao, Chun‐Sheng Jia,

Chemical Thermodynamics and Molecular Structure

By employing the dissociation energy and the equilibrium bond length for a diatomic molecule as explicit parameters, we generate improved expressions for both versions of the Schiöberg potential energy function. Both versions of the Schiöberg potential function are the Rosen–Morse potential function and Manning–Rosen potential functions. By choosing the experimental values of the dissociation energy, equilibrium bond length and equilibrium harmonic vibrational frequency as inputs, we calculate the average deviations of the energies calculated with the potential model from the experimental data for five diatomic molecules, and find that no one of six three-parameter empirical potential energy functions is superior to the other potentials in fitting experimental data for all molecules examined.