The Quantemol database (QDB) provides cross sections and rates of processes important for plasma models; heavy particle collisions (chemical reactions) and electron collision processes are considered. The current version of QDB has data on 28 917 processes between 2485 distinct species plus data for surface processes. These data are available via a web interface or can be delivered directly to plasma models using an application program interface; data are available in formats suitable for direct input into a variety of popular plasma modeling codes including HPEM, COMSOL, ChemKIN, CFDACE+, and VisGlow. QDB provides ready assembled plasma chemistries plus the ability to build bespoke chemistries. The database also provides a Boltzmann solver for electron dynamics and a zerodimensional model. Thesedevelopments, use cases involving O_{2}, Ar/NF_{3}, Ar/NF_{3}/O_{2}, and He/H_{2}O/O_{2}chemistries, and plans for the future are presented.
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Abstract 
Abstract We report on a series of detailed BreitPauli and Dirac Bspline Rmatrix (DBSR) differential cross section (DCS) calculations for excitation of the
and$$5\,^2\textrm{S}_{1/2} \rightarrow 5\,^2\textrm{P}_{1/2}$$ $5{\phantom{\rule{0ex}{0ex}}}^{2}{\text{S}}_{1/2}\to 5{\phantom{\rule{0ex}{0ex}}}^{2}{\text{P}}_{1/2}$ states in rubidium by 40 eV incident electrons. The early BP computations shown here were carried out with both 5 states and 12 states, while the DBSR models coupled 150 and 325 states, respectively. We also report corresponding results from a limited set of DCS measurements on the unresolved$$5\,^2\textrm{S}_{1/2}\rightarrow 5\,^2\textrm{P}_{3/2}$$ $5{\phantom{\rule{0ex}{0ex}}}^{2}{\text{S}}_{1/2}\to 5{\phantom{\rule{0ex}{0ex}}}^{2}{\text{P}}_{3/2}$ states, with the experimental data being restricted to the scattered electron angular range 2–$$5\,^2\textrm{P}_{1/2,3/2}$$ $5{\phantom{\rule{0ex}{0ex}}}^{2}{\text{P}}_{1/2,3/2}$ . Typically, good agreement is found between our calculated and measured DCS for excitation of the unresolved$$10^\circ $$ ${10}^{\circ}$ states, with best accord being found between the DBSR predictions and the measured data. The present theoretical and experimental results are also compared with predictions from earlier 40 eV calculations using the nonrelativistic DistortedWave Born Approximation and a Relativistic DistortedWave model.$$5\,^2\textrm{P}_{1/2,3/2}$$ $5{\phantom{\rule{0ex}{0ex}}}^{2}{\text{P}}_{1/2,3/2}$Graphic abstract 
Since its initial development in the 1970s by Phil Burke and his collaborators, the Rmatrix theory and associated computer codes have become the method of choice for the calculation of accurate data for general electron–atom/ion/molecule collision and photoionization processes. The use of a nonorthogonal set of orbitals based on Bsplines, now called the Bspline Rmatrix (BSR) approach, was pioneered by Zatsarinny. It has considerably extended the flexibility of the approach and improved particularly the treatment of complex manyelectron atomic and ionic targets, for which accurate data are needed in many modelling applications for processes involving lowtemperature plasmas. Both the original Rmatrix approach and the BSR method have been extended to the interaction of short, intense electromagnetic (EM) radiation with atoms and molecules. Here, we provide an overview of the theoretical tools that were required to facilitate the extension of the theory to the time domain. As an example of a practical application, we show results for twophoton ionization of argon by intense shortpulse extreme ultraviolet radiation.more » « less

Cross sections for electron scattering from atomic and molecular iodine are calculated based on the Rmatrix (closecoupling) method. Elastic and electronic excitation cross sections are presented for both I and I2. The dissociative electron attachment and vibrational excitation cross sections of the iodine molecule are obtained using the local complex potential approximation. Ionization cross sections are also computed for I2 using the BEB model.more » « less

We reinvestigate a key process in electronatom collision physics, the elastic scattering of electrons from helium atoms. Specifically, results from a specialpurpose relativistic polarizedorbital method, which is designed to treat elastic scattering only, are compared with those from a very extensive, fully ab initio, generalpurpose Bspline Rmatrix (closecoupling) code.more » « less

The Dirac Bspline Rmatrix (DBSR) method is employed to treat lowenergy electron collisions with thallium atoms. Special emphasis is placed on spin polarization phenomena that are investigated through calculations of the differential crosssection and the spin asymmetry function. Overall, good agreement between the present calculations and the available experimental measurements is found. The contributions of electron exchange to the spin asymmetry cannot be ignored at low impact energies, while the spin–orbit interaction plays an increasingly significant role as the impact energy rises.more » « less

Benchmark intensity ratio measurements of the energy loss lines of krypton for excitation of the 4p61S0→4p55s[3/2]2, 4p55s[3/2]1, 4p55s′[1/2]0, and 4p55s′[1/2]1 transitions are reported, these being the lowest electronic excitations for krypton. The importance of these ratios as stringent tests of theoretical electron scattering models for the noble gases is discussed, as well as the role of spinexchange and direct processes regarding the angular dependence of these ratios. The experimental data are compared with predictions from fullyrelativistic Bspline Rmatrix (closecoupling) calculations.more » « less

null (Ed.)We have applied the fullrelativistic Dirac BSpline Rmatrix method to obtain cross sections for electron scattering from ytterbium atoms. The results are compared with those obtained from a semirelativistic (BreitPauli) modelpotential approach and the few available experimental data.more » « less