Study On Potential Energy Functions And Spectrum Constants Of CF^n±?n=0,1?

The correct molecular potential energy function and spectrum constant need to be determined firstly when it comes to the study on the properties of the diatomic molecules.The correct molecular potential energy function is not only the basis of the study of physical chemistry,but also the basis of reaction kinetics.Because the molecular potential energy function can describe the internal energy,geometric configuration,force constant and spectral constant of the molecule,the potential energy function has been one of the main research objects of physical chemistry.The spectral constants can be obtained by the potential energy function of the molecule.The properties of the spectral constants can be used to analyze the atomic molecules in theory,which can lay the foundation for the subsequent theoretical researches.In this paper,the potential energy function,force constant and spectral constant of CF and CF~±two diatomic molecules were studied in detail.The main research contents are as follows:1.We introduced the significance of study of potential energy,the topic background,and a series of CF,CF~±spectral data research results from literature.2.The electronic states of the ground state dissociation limit of molecule were correctly determined based on atomic and molecular reaction staties principle.Then,the B3lyp,QCISDT,MP4 and MP2 methods in the Gaussian09 program were discussed in detail under the 6-311++G(d,p),6-311,6-311++G(3df,3pd)to optimize the ground state of the molecule.Based on the stable configuration,the B3lyp/6-311++G(d,p)is used to scan the CF ground single point energy.We used Matlab software to write a single point can be fitted into the potential energy curve of the program,the output potential curve and the fitting parameters.In order to verify the accuracy of the analytic function,we used the analytic parameter and the force constant relation expression to calculate the orderly constant,and determined the spectral term constants of the CF molecule,(such as harmonic vibrational frequencyew,the inharmonic vibrational factorwece,the rigid-rotational factor Be,the nonrigid-rotational factorae)and compared with the literature value.3.We used the optimize of the preferred B3lyp/6-311++G(d,p)on the CF~±single point of energy.We used Matlab software which can fit single point of energy as curve obtain the potential energy curve and fitting parameters.The force constants and spectral constant were calculated by fitting parameters,and were compared with the values from literatures.The work denpened the understanding of molecular potential energy function and spectrum constant,which provides accurate and effective data of CF?CF~±for the theoretically research.