Variational Studies On The Potential Energy Functions Of Some Heteronuclear Diatomic Molecules

This study introduces the energy consistent method(ECM), the ECM potential function, and the new formulae of vibrational force constants which are proposed byWeiguo Sun and Hao Feng[45,46] recently. The ECM is applied to study the diatomic potential functions for some electronic ground states and excited states of GIF, CH, BH, XeO, LaF, 7LiD, Na7Li, NaRb and KRb molecules. The ECM potentials are compared with the experimental based RKR (Rydberg-Klein-Rees) potentials, IPA(Inverted-Perturbation-Approach) potentials, analytical Morse potentials, and HMS(Huxley-Murrell-Sorbie) potentials. It is shown that the ECM potentials have better or much better agreement with RKR and IPA data than the widely used Morse and HMS potentials especially in the molecular asympototic and dissociation region, and that the ECM potentials can be not only well applied to homonuclear diatomic molecules, but also to heteronuclear diatomic molecules. The ECM potentials are particularly usefull to generate correct potential data in molecular asymptotic and dissociation region for some diatomic molecular states which may be difficult to obtain experimrntly or theoretically...