Investigation of analytical harmonic frequency and potential energy function,vibrational levels for the X^2∑^＋ and A^2Л states of CN radical

This paper calculates the equilibrium structure and the potential energy functions of the ground state （X^2∑^＋） and the low lying excited electronic state （A^2Л） of CN radical are calculated by using CASSCF method. The potential energy curves are obtained by a least square fitting to the modified Murrell-Sorbie function. On the basis of physical theory of potential energy function, harmonic frequency （ωe） and other spectroscopic constants （ωeχe, βe and αe） are calculated by employing the Rydberg-Klei-Rees method. The theoretical calculation results are in excellent agreement with the experimental and other complicated theoretical calculation data. In addition, the eigenvalues of vibrational levels have been calculated by solving the radial one-dimensional SchrSdinger equation of nuclear motion using the algebraic method based on the analytical potential energy function.

Investigation of analytical potential energy function, harmonic frequency and vibrational levels for the X2Si+and A2Pi states of CN radical

This paper calculates the equilibrium structure and the potentialenergy functions of the ground state ($X^2Si ^{ + })$ and the lowlying excited electronic state ($A^2{it Pi}$) of CN radical arecalculated by using CASSCF method. The potential energy curves areobtained by a least square fitting to the modified Murrell--Sorbiefunction. On the basis of physical theory of potential energyfunction, harmonic frequency ($omega _{rm e}$) and otherspectroscopic constants ($omega _{rm e}chi _{rm e}$, $beta_{rm e}$ and $alpha _{rm e})$ are calculated by employing theRydberg--Klein--Rees method. The theoretical calculation results arein excellent agreement with the experimental and other complicatedtheoretical calculation data. In addition, the eigenvalues ofvibrational levels have been calculated by solving the radialone-dimensional Schr"{o}dinger equation of nuclear motion using thealgebraic method based on the analytical potential energy function.