Sh, Oh And Arh ~ + Ground State Potential Energy Function

Molecular potential energy function is complete description of electronic structure.From potential energy function,not only molecular energy structure and constants of force and spectroscopy but also molecular data of spectroscopy and structure provided for some high and new-technology-industries,such as spaceflight,laser material and so on,can be obtained.The study of diatomic molecular potential energy function is the basic problem because diatomic potentials depend on only a single variable,the interatomic distance.The interaction of all kind of particles is always one important field of investigation of atomic and molecular physics.A front part of this paper is special potential function of diatornic molecules,and the other is atomic potential in a field.Current studies almost focus on the general potential energy functions that have only a minimum.But the studies for especial potential energy functions that have double minimum or a maximum are very few.In the first several sections of this paper,these basic knowledge and calculational methods for the study of potential energy function are simply introduced,n=9 Murrell-Sorbie analytical potential energy function that can accurately describe especial potential energyfunction of diatomic molecule is obtained through calculation and analysis for the first time.The QCISD(T) and QCISD method is applied to scan the potential curves for X~2Πstates of SH(D) and OH(D) molecule with 6-311++G(3df,2pd) basis set,respectively.Then the scanned results are fitted to n=9 Murrell-Sorbie function and the fitted results are good agreement with those scanned results. In order to validate the nicety of n=9 Murrell- Sorbie analytical potential energy function,the fitted results are applied to calculate these spectroscopy constants and force constants for X~2Πstates of SH(D) and OH(D) molecule and these calculation results are compared with experiments.These comparison show that all calculation results,such as dissociation energy, equilibrium internuclear distance and rotation-vibration constants,are better agreement with experimental results than other theoretical ones.All these phenomena indicate that n=9 Murrell-Sorbie analytical potential energy function can truly describe especial potential energy curve of diatomic molecule.The same method is applied to calculate the potential energy curve of ArH~+ state except with basis set Aug-CC-PVTZ.And the result can show n=3 Murrell-Sorbie analytical potential energy function that can accurately describe the ArH~+ state X~1Σ~+ Finally,the total conclusion and later research aim in these directions are given.