Theoretical studies of core excitation and ionization in molecular systems.
Photoionization cross sections have been computed using correlated initial and final target states obtained with standard ab initio techniques and using a numerical representation of the continuum scattering orbitals. Here, core ionization of small molecular systems will be focused on. A brief review of previous results obtained using these methods is given. New results are then given for the N 1s ionization of NO and the N 1s ionization of N2. In the study of NO, the spin-coupling scheme which best describes the shape-resonant state and the energy dependence of the branching ratios for the singlet and triplet final ion states will be considered. In the study of N2 core ionization. the effects of the coupling of nearly degenerate core levels and the effects of correlation on the importance of interchannel coupling will be considered.
Lin
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Department of Chemistry, Texas A&M University, College Station 77842-3012, USA.
Lucchese
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