Publications

By using the Rayleigh-Schr¨odinger perturbation theory the rovibrational wave function is expanded in terms of the series of functions 𝜙 0 , 𝜙 1 , 𝜙 2 , . . .𝜙 n, where 𝜙 0 is the pure vibrational wave function and 𝜙 𝜄 are the rotational harmonics. By replacing the Schr¨odinger differential equation by the Volterra integral equation the two canonical functions 𝛼 0 and 𝛽 0 are well defined for a given potential function. These functions allow the determination of (i) the values of the functions 𝜙 𝜄 at any points; (ii) the eigenvalues of the eigenvalue equations of the functions 𝜙 0 , 𝜙 1 , 𝜙 2 , . . .𝜙 n which are, respectively, the vibrational energy Ev, the rotational constant Bv, and the large order centrifugal distortion constants Dv ,Hv , Lv . . . .. Based on these canonical functions and in the Born-Oppenheimer approximation these constants can be obtained with accurate estimates for the low and high excited electronic state and for any values of the vibrational and rotational quantumnumbers v and J even near dissociation. As application, the calculations have been done for the potential energy curves:Morse, Lenard Jones, Reidberg-Klein-Rees (RKR), ab initio, Simon- Parr-Finlin, Kratzer, and Dunhum with a variable step for the empirical potentials. A program is available for these calculations free of charge with the corresponding author. 1.