Study on the Potential Energy Function for the Ground State of NF Molecule by Density Functional Theory

The possible electronic states and their reasonable dissociation limits for NF at the ground state were determined based on the atomic and molecular reaction statics.The dissociation energy,equilibrium geometry and harmonic frequency of the ground state X3Σ-were calculated by using density functional theory B3LYP method at the basis sets of cc-PVnZ(n=2,3,4,5) and aug-cc-PVnZ(n=2,3,4,5).The whole potential curve as a function of the NF distance was scanned using B3LYP/ aug-cc-PV5Z.The potential energy function and relevant spectroscopy constants(βe,αe,ωe,and ωeχe) of this state were obtained by least square fitting to the Murrell-Sorbie function.All results are in good agreement with the experimental data.