Regular Article

Ab initio calculation of the photoionization cross sections and photoelectron angular distribution parameters of CH₄, NH₃, H₂O and CO^⋆

¹ Institute of Physics, Southern Federal University, 344090 Rostov-on-Don, Russia
² Institute of Physics and Center for Interdisciplinary Nanostructure Science and Technology (CINSaT), University of Kassel, 34132 Kassel, Germany

^a e-mail: novnim@mail.ru

Received: 12 November 2018
Received in final form: 11 January 2019
Published online: 10 April 2019

Abstract

Photoionization cross sections σ_nγ(ω) and photoelectron angular distribution parameters β_nγ(ω) are systematically computed for the closed-shell molecules CH₄, NH₃, H₂O and CO. Calculations are performed by the single center (SC) method based on the numerical integration of the coupled Hartree-Fock equations for a photoelectron in continuum. In the cases of the core nγ(1s) and valence nγ(2p) molecular orbitals, a good overall agreement between the present theory and experiment available in the literature is obtained. For the subvalence nγ(2s) molecular orbitals, agreement between the theory and available experiment is satisfactory, which can be attributed to an impact of many-electron correlations neglected in the present calculations.