Quantum mechanical treatment of molecules. Part 2.—Calculation of the potential energy curves and molecular constants of the X2Σ+, A2Π and B2Σ+ ionized states of CO

Abstract

Molecular orbital method in the l.c.a.o. (linear combination of atomic orbitals) approximation is applied to a number of ionized states of CO to compute their potential energy curves and molecular constants. In these computations both the l.c.a.o. coefficients and the screening constants of the atomic orbitals have been optimized. The computed spectral results are compared with the available experimental data.