AB-INITIO CALCULATION OF THE VIBRATIONALLY RESOLVED O-1S PHOTOELECTRON-SPECTRUM OF CO2

The oxygen Is photoelectron spectrum for CO2 has been calculated using ab initio electronic structure theory, a localized hole simulated by the equivalent-cores approximation, and the harmonic-oscillator approx imation. The predicted spectrum is found to be in good agreement with a recently reported experimental spectrum, and is in better agreement with the experimental spectrum than is an earlier prediction by Domcke and Cederbaum. The equivalence of the approach taken here and that us ed by Cederbaum and Domcke is discussed, as well as the reasons for th e differences in the calculated results.