The Investigation Of Potential Energy Functions And Spectroscopic Properties Of Ps, Ps~+and Ps~-Diatomic Molecule Systerm

Molecular potential energy function (PEF) and spectroscopic constants are the important in the atomicand molecular physics. It can be for molecular internal energy, geometric structure, mechanical quantity andspectral properties such as the description of the system. At the same time molecular potential energy is alsoatomic molecules () function the basis of physics. Because it is in the Born-Oppenheimer approximation to theinternal structure of molecular described. So according to the nature of the spectrum constant of sometheoretical inquiry and existing molecules descriptionIn this paper Molpro packets. And in the use of reference configuration more convergence interaction(MRCI) method, Hatree-Fock the self-consistent method (HFSCF) and fully active space the self-consistent(CASSCF) method And combined with the consistent and related Dunning. To some diatomic molecules PS(X~2П, B~2П, C~2Σ), PS~+(X~1Σ~+) and PS~-(X~3Σ-)the potential curves for the energy scanning. According to getthe corresponding points to an by fitting. Use Molcas packages to calculate the few molecular correspondingspectrum constant (D_e，T_e，R_e，ω_e，ω_e~x_e，α_e and B_e). Based on the calculation process of relativistic correctionis considering. Nuclear related fixed price. Davidson fixed. Spin track coupling perturbation value influence.And the calculated the theoretical results with fixed by the experimental data and other theory data werecompared and analyzed. The results proved that these molecular spectrum constant value than the other theoryresults for the high precision. And more close to the experimental results. According to the each of themolecular corresponding molecular potential energy function. We have calculated each molecule of some statemolecules constant. Such as, inertial turn constant, Centrifugal distortion constant, vibration level, etc. Afterexperimental value and other existing his comparison of the theoretical value. We draw the conclusion in thispaper numerical computation income than other theoretical value theory reference value of high precision,better.This paper introduces the molecular potential energy research full function theory significance. And thereality of the situation to study it simply describes. In this paper, according to the theoretical knowledge andhas mastered the method of molecular properties of the corresponding calculated processing. To get thecorresponding results. Theory knowledge including: Molecular potential energy function, Born-Oppenheimerapproximation. Relativistic correction, core price related correction, Davidson correction, spin track couplingcalculation, etc...