Third‐order many‐body perturbation theory for the ground state of the carbon monoxide molecule

Abstract

AbstractMany‐body perturbation calculations have been performed for the ground state of the carbon monoxide molecule at its equilibrium internuclear separation. The calculations are complete through third order within the algebraic approximation; i.e., the state functions are parameterized by expansion in a finite basis set. All two‐, three‐, and four‐body terms are rigorously determined, and many‐body effects are found to be very important. A detailed comparison is made with a previously reported configuration interaction study. Padé approximants to the energy expansion are constructed. The many‐body perturbative wave function is used in the Rayleigh quotient to produce upper bounds to the electronic energy.