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Photoionization using the xchem approach: Total and partial cross sections of Ne and resonance parameters above the 2s22p5 threshold
2017
Physical Review A
The XCHEM approach interfaces well established quantum chemistry packages with scattering numerical methods in order to describe single-ionization processes in atoms and molecules. This should allow one to describe electron correlation in the continuum at the same level of accuracy as quantum chemistry methods do for bound states. Here we have applied this method to study multichannel photoionization of Ne in the vicinity of the autoionizing states lying between the 2s 2 2p 5 and 2s2p 6
doi:10.1103/physreva.96.022507
fatcat:cvw2y6twmzctjkzwwm6aib2hny