MCSCF+CI wavefunctions and properties of the <i>X</i> 2Π and <i>A</i> 2Π states of ClO

Abstract

A multiconfiguration, self-consistent field plus configuration-interaction calculation has been performed on the X 2Π and A 2Π electronic states of ClO. The values of certain molecular properties computed from the wavefunctions agree well with those from experiment. The sum of the squares of the computed electronic transition moments between the X 2Π and A 2Π states at 3.07 bohr is 1.75 a.u., which corresponds to the experimental result of 1.58±0.20 a.u. The computed ground state dipole moment at the experimental equilibrium separation is 1.232 D, which compares well with two experimental results of 1.18±0.12 and 1.239±0.010 D. The value of the computed dissociation energy is 2.75 eV, which agrees well with the experimental value of 2.803±0.001 eV.