Abstract
Excitation energies and oscillator strengths of discrete C 1s and O 1s excitations in formaldehyde (H 2CO) below the 1s ionization thresholds have been calculated by means of a recently derived complete second-order approximation scheme (ADC(2)) for the polarization propagator. In addition, also configuration interaction (CI) studies have been performed for the C 1s excitation manifold. Both the theoretical energies and intensities are in good accord with the experimental K-shell excitation profile, confirming and extending previous assignments. Remarkably, a doubly excited state characterized as C 1s −1 2b 2(n) −12b 1(π*) 2 is predicted only 2.3 eV above the C 1s-π* single excitation.
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