The Journal of Chemical Physics · 2019 · 49 citations · 96 references
Natural SciencesPhysicsMolecular PhysicsPlasma PhysicsSpectroscopyCollisions In PlasmasCross Section DataFusion PlasmasHigh-temperature PlasmasNuclear Cross SectionsNuclear FusionCollision Cross SectionsElectron Cross SectionsElectron Impact IonizationElectron IonizationElectron-ion CollisionsFusion Cross SectionsIonization Cross SectionsThreshold Laws
We report calculations of total (and absolute) electron-impact ionization cross sections (EICSs) for the fusion-relevant diatomic molecular species BeH, BeN, BeO, WH, WBe, WN, WO, O2, and N2 by means of the Deutsch-Märk and the binary-encounter-Bethe methods in the energy range from threshold to 10 keV. In addition, we discuss an empirical scheme to estimate partial cross sections from the total ones based on reaction energetics and empirical threshold laws and explore its accuracy by assessing available experimental data on total and partial EICSs. Finally, we also report parameters obtained by fitting the calculated cross sections to an expression commonly used in fusion edge plasma modeling.
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Density-functional thermochemistry. III. The role of exact exchange
Axel D. Becke · The Journal of Chemical Physics · 1993 · 102.8K citations
Natural Sciences, Chemistry, Physics +13
Accurate Coulomb-fitting basis sets for H to Rn
Florian Weigend · Physical Chemistry Chemical Physics · 2006 · 8.8K citations
Natural Sciences, Chemistry, Physics +12