An ab initio investigation on the ground electronic state of chlorine monoxide and its singly charged cation and anion

Abstract

The MRCI method has been utilized to calculate the equilibrium structure of the ground electronic state for the ClO radical and its singly charged cation and anion, ClO+ and ClO−. The augmented correlation-consistent basis sets up through sextuple-zeta quality are used to derive equilibrium structural parameters, potential energy curves and spectroscopic constants of the systems. Two extrapolating schemes enable us to remove the basis set truncation error and to estimate the complete basis set limit. Corrections of core-valence correlation and relativistic effect are included in our calculations. By solving the radial Schrödinger equation of nuclear motion, the vibrational energy levels as well as rotational and centrifugal distortion constants of the ground electronic states for the three species are obtained. Ionization potentials and the electron affinities are also obtained on the RCCSD(T)/AV6Z level. The knowledge extracted from this work are anticipated to extend our understanding on molecular characteristics of the ClOn (n=−1, 0, +1) systems and can serve as guidelines for further experimental or theoretical researches.