The Hulburt-Hirschfelder potential is the most accurate simple to use general purpose potential for representing the experimental (RKR) electronic potential energy curves of diatomic molecules and diatomic ions. This potential does not require curve fitting or the use of empirical or semi-empirical parameters. It is obtained directly using only six experimental spectroscopic constants; De, the electronic dissociation energy, Re, the equilibrium nuclear separation, ωe, the fundamental vibrational frequency, ωeχe, the anharmonicity constant, Be, the rotational constant, and αe, the rotation-vibration coupling constant. It is possible to obtain more accurate potentials for most electronic states of diatomic molecules/ions but this usually involves either significant curve fitting or the use of empirical/semi-empirical parameters, or both. Often the HH potential is accurate enough so that other methods used to represent potential energy curves provide little improvement in accuracy. This is the case for the ground state of the alkali metal dimers Li2, Na2, and K2. HH potentials are obtained for the ground state of these species and compared with RKR potentials. For Li2, comparison are also made with a relatively simple accurate semi-empirical potential. In addition, the HH potential for the first excited state of each of these species is compared with the RKR potential.

Hulburt-Hirschfelder potential for the ground state of Li2, Na2, and K2

255th National Meeting (2018)

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