Ab initio calculation of the photoionization cross sections and photoelectron angular distribution parameters of CH4, NH3, H2O and CO View Full Text


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Article Info

DATE

2019-04-10

AUTHORS

Nikolay M. Novikovskiy, Victor L. Sukhorukov, Anton N. Artemyev, Philipp V. Demekhin

ABSTRACT

Photoionization cross sections σnγ(ω) and photoelectron angular distribution parameters βnγ(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. Graphical abstract More... »

PAGES

79

Identifiers

URI

http://scigraph.springernature.com/pub.10.1140/epjd/e2019-90628-8

DOI

http://dx.doi.org/10.1140/epjd/e2019-90628-8

DIMENSIONS

https://app.dimensions.ai/details/publication/pub.1113286826


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