Quantum mechanical treatment of molecules. Part 1.—Calculation of the potential energy curve and molecular constants of the ground state of CO

Abstract

The self-consistent field molecular orbital method in L.C.A.O. (linear combination of atomic orbitals) approximation is applied to the ground state of CO at a number of internuclear distances for the computation of the potential energy curve. In this calculation both the L.C.A.O. coefficients and the screening constants of the atomic orbitals have been optimized. The molecular constants ω_e, ω_ex_e, B_e, α_e, R_e and D_e have been calculated from the computed potential energy curve of CO and compared with the experimental data. The computed spectral results are more encouraging than hitherto reported in the literature from ab initio calculations.