Calculations of x-ray fluorescence of co and c0₂

A recently proposed method for calculating intensities of molecular radiative transitions has been applied for soft X-ray fluorescence, absorption andemission spectra involving core ionized and core excited states of C0₂andCO. The initial carbon and oxygen core states and final valence states aredescribed by multiconfigurational wave functions separately optimized withsets of molecular orbitals that are mutually nonorthogonal. The assignmentsof energies and intensities are found to be in good agreement with thoseobtained in experimental X-ray emission spectra and with those deducedfrom EELS absorption spectra, the latter simulating X-ray absorption, whendata on transition energies and oscillator strengths are available. Molecularorbitals and symmetry assignments for emission spectra from neutral coreexcited states can be proposed based on the present calculations.