Conclusions
The valence-orbital photoionization cross sections show a nonmonotone behavior near threshold, which indicates that there are quasistationary states in the continuum. The features in the sections are more pronounced when there are more fluorine atoms [9].
Xα systematically underestimates the cross sections. MSAA gives better agreement with experiment, since the method is parameterized by means of atomic cross sections. The overestimated cross sections near threshold in MSAA are due to the use of phases calculated for the ground-state potential. It is better to calculate the phases for the ionized state, which should shift the virtual level responsible for the overestimation in the continuum.
The Xα asymmetry parameters for the upper valency orbitals agree well with measurements. Relaxation and correlation make it problematic to use Xα (essentially a one-electron method) for the inner valency orbitals.
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Far East University. Translated from Zhurnal Strukturnoi Khimii, Vol. 30, No. 1, pp. 80–86, January–February, 1989.
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Padeletti, G., Rosi, M., Sgamellotti, A. et al. Theoretical study of fluoromethane photoionization cross sections and angular distributions. J Struct Chem 30, 66–71 (1989). https://doi.org/10.1007/BF00748184
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DOI: https://doi.org/10.1007/BF00748184