Ab Initio Study Of Spectroscopic Constant And Anharmonic Force Field Of X₂BY（X=F,H;Y=O,S）

The study of X₂BY（X=F,H;Y=O,S）can be traced back to 1965.Because of its important applications in many aspects of semiconductor manufacturing processes and rocket fuel additive,a series of further research in chemical and physical for compounds which containing B.Theoretical study of these molecules can provide the reference for experimental study.The main work of this paper is to study the equilibrium spectroscopic constants and the anharmonic force field of F₂ BO,H₂BO,F₂ BS and H₂ BS by high level ab initio calculations.Firstly,we calculate the equilibrium geometry structure of F₂ BO by using B3 LYP,B3P86,B3PW91 and MP2 with cc-pVTZ and cc-pVQZ basis sets;on the base of getting the equilibrium geometry,we calculate the spectroscopic constants and anharmonic force field of F₂ BO.In addition,we compared some spectroscopic constants with the relevant experimental and theoretical data.The results show that the MP2 results are in excellent agreement with experiment.Besides,we predicted the other constants.Secondly,we calculate the equilibrium geometry structure and the anharmonic force field of H₂ BO by using B3 LYP,B3p86,B3pw91 and MP2 methods combining with aug-cc-pVnZ（n=Q,5）basis sets.From the calculated results,one can see that the calculated values of DFT methods are very close to each other and excellent agreement well with reference values.Finally,the equilibrium geometry structure and the anharmonic force field of H₂ BS and F₂ BS are calculated by using the same methods combining with cc-pVTZ and cc-pVQZ basis sets.From the calculated results,one can see that the calculated values of DFT methods are in excellent agreement with experiment,such as H₂ BO.It can be concluded that the calculated results of DFT’s B3 LYP and B3PW91 are more reasonable.