Uncertainty Estimates for Theoretical Atomic and Molecular Data

Abstract

Sources of uncertainty are reviewed for calculated atomic and molecular data that are important for plasma modeling: atomic and molecular structure and cross sections for electron-atom, electron-molecule, and heavy particle collisions. We concentrate on model uncertainties due to approximations to the fundamental many-body quantum mechanical equations and we aim to provide guidelines to estimate uncertainties as a routine part of computations of data for structure and scattering.

65 pages, 18 Figures, 3 Tables. J. Phys. D: Appl. Phys. Final accepted version

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Cited by in corpus (20)

• 2022 Review of Data-Driven Plasma Science
• Perspective: Accurate ro-vibrational calculations on small molecules
• QDB: a new database of plasma chemistries and reactions
• Definitive ideal-gas thermochemical functions of the H${}_2$${}^{16}$O molecule
• Condensed Matter Systems Exposed to Radiation: Multiscale Theory, Simulations, and Experiment
• Benchmark Calculations of Electron Impact Electronic Excitation of the Hydrogen Molecule
• Ab initio calculations to support accurate modelling of the rovibronic spectroscopy calculations of vanadium monoxide (VO)
• Incorporating Uncertainties in Atomic Data Into the Analysis of Solar and Stellar Observations: A Case Study in Fe XIII
• Isotope shifts for ${}^1{S}_0-{}^3{P}_{0,1}^o$ Yb lines from multi-configuration Dirac-Hartree-Fock calculations
• Electron-impact excitation of N${}^{3+}$ using the B-spline R-matrix method: Importance of the target structure description and the size of the close-coupling expansion
• Uncertainties on atomic data. A case study: N IV
• $\text{Ab initio}$ electronic factors of the $A$ and $B$ hyperfine structure constants for the $5s^{2}5p6s{}^{1,3}{P}_1^{\mathrm{o}}$ states in Sn I
• X-ray spectra of the Fe-L complex III: systematic uncertainties in the atomic data
• Ab initio potential energy curves, scattering lengths, and rovibrational levels of the He${}_2^{+}$ molecular ion in excited electronic states
• Benchmark calculations for electron-impact excitation of Mg${}^{4+}$
• Comment on "Electron impact excitation and ionization cross section of tungsten ions, W${}^{44+}$" by El-Maaref et al. [J. Quant. Spectrosc. Radiat. Transfer 2019, 224:147]
• Radiative rates for E1, E2, M1, and M2 transitions in F-like ions with 12 <= Z <= 23
• Indication of strong interatomic Coulombic decay in slow He${}^{2+}$-Ne${}_2$ collisions
• Discrepancies in Atomic Data and Suggestions for their Resolutions
• Pseudo-Jahn-Teller interaction among electronic resonant states of H3