The Studies Of Molecular Structure And Potential Energy Function For Molecules And Ions

In this paper, studies of molecular structure and potential energy function for tri-and diatomic molecules and ions have been presented.By using ab initio calculations, the molecular structures for CH²⁺,NH²⁺,HBr²⁺, N₂, NO^- and N₂O^- have been optimized, and the possible electronic states and the reasonable dissociation limits for these moleculars have been derived based on the general principle of Atomic and Molecular Reaction Statics and the group theoretical derivation of molecular electronic states.The Murrell-Sorbie potential energy functions have been derived for the ground states of N₂, NOand N₂⁺ ,and the quadratic, cubic and quartic force constants have been calculated according to the experimental spectroscopic data .As there are no enough spectroscopic data available for Cl₂^-, O₂^- and N₂^- system ,the analytic potential functions have to be fitted to ab initio data .The spectroscopic data ω_e, ω_ex_e, B_e and α_e have been derived .The potential curves for doubly charged diatomic ions exhibit some new features. Results show the doubly charged diatomic ions(AB(2+) )have more easy dissociation products A⁺ and B⁺, and they are unstable or metastable usually because of the strong Coulomb repulsion. The potential curves are single repulsive branch without minimum and maximum and for unstable doubly charged diatomic ions. However, The potential curves have minimum and maximum for metastable doubly charged diatomic ions. It is very obvious that the Murrell-Sorbie function is unsatisfactory for doubly charged diatomic ions. An new analytic potential function...