Bih (d, T), Gah (d, T) Molecular Structure And Potential Energy Function

Molecular structure and molecular potential energy function of atomic and molecular physics are an important research direction,it is not only the atomic and molecular physics and materials science of the essential foundation,but also study key molecular reaction dynamics.Persperctive derived from theoretical calculations of diatomic molecules analytical potential energy function is a meaningful study.This is because:on the one hand,potential energy function is the molecula -r geometry and electronic structure itself,the complete description;on the other hand,potential energy function of diatomic molecules or many atomic and molecular structure of space-wide basis of potential energy function.In this paper,quadratic configuration interaction method(QCISD(T)) of the two atom-molec ule BiH(D,T) GaH(D,T) of the ground state structure and potential function have been studied as follows:Fist:Introduction of diatomic molecules research potential energy function,molecular structu -re and molecular potential energy function of the basic theory,molecular potential energy functi -on of the quantum theory of ab initio calculation methods.Second:Diatomic molecules of the structure and potential function of the theoretical calcuationThird:In this paper,The structure and dissociation energy of the ground state of BiH(D,T)are investigated by quantum mechanical ab initio method in the level of QCISD/LanL2DZ and QCI SD(T)/LanL2DZ.According to atomic and molecular reaction statics principle,molecular eletro nic structure of group status theory,and in accordance with the process of micro-reversibility pri nciple and the principle of energy optimal identified their reasonable dissociation limits.Use the same methods and basis sets on the molecular ground state to a single point of sacnni Ng,to be able to scan a single point of potential energy value,the use of non-linear curve fitting methods and Murrel-Sorbie(M-S) potential function V(ρ)=-D_e(1+sum from i to nα_iρⁱ) exp(-α₁ρ) fitted to potential energy curve.According to the force constant and the relationship between various par meters,you can calculate the force constant of the order.And under the force constants and spect roscopic constants of the relationship between the calculated spectral data,spectral data derived from a comparison with the experimental data.Murrell-Sorbie potential energy function analytic formula more accurately reflects the BiH (D,T) molecular structural features of the ground state can be used to further study the molecular characteristics of the reaction kinetics.Forth:In this paper,The structure and dissociation energy of the ground state of GaH(D,T) are investigated by quantum mechanical ab initio method in the level of QCISD/6-311++G(3df, 3pd) and QCISD(T)/6-311++G(3df,3pd).Based on the theory of atomic and molecular statics, the reasonable dissociation limit for the ground state(X¹Σ⁺)of Gall(D,T) is derived.The potent Ial energy curve and relevant optical constants of this state are obtained by least square fitting to the Murrell-Sorbie function.All calculation results are in good agreement with the experimental data.