N–H collision integrals with study of repulsive interactions

Buchowiecki, Marcin; Szabó, Péter

doi:10.1088/1361-6595/ac61a7

Cited by 12 publications

(8 citation statements)

References 24 publications

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“…For the C 3 ∆ u and 1 Π u states of O 2 , the results of σ 2 Ω (2,2) * calculated based on the MS PECs are close to those from the NN PECs, with a error of 5% at most at low temperatures because of the high fitting accuracy for both models. Furthermore, it is noted from the results above that the collision integrals are less sensitive to the exact shape of PEC at high temperatures, which was also pointed out in [28].…”

Section: Discussion Of Collision Integralssupporting

confidence: 57%

“…where b is the impact parameter, r m is the distance of closest approach during the collision, R is the internuclear distance, and γ = √ m r g 2 /2kT (m r -reduced mass, g-relative velocity, k-Boltzmann constant, T-temperature). Collision integrals are then expressed as [6,28] σ 2 Ω (l,s) * = 4…”

Section: The Calculation Of Collision Integralsmentioning

confidence: 99%

“…Their work yielded valuable insights into vibrational-excitation cross sections and rate coefficients for electron-nitrogen and electron-oxygen collisions. Buchowiecki and Szabo recently calculated the potential energy data for ground state hydrogen colliding with nitrogen in both ground and low lying excited states in a wide range of interacting distances and energies [28]. The collision integrals based on the high-quality PECs were obtained for temperature up to 30 000 K. The accurate description of PECs at small interatomic distances (equivalently large interacting energies) was found to be important for the accuracy of collision integral results at high temperatures.…”

Section: Introductionmentioning

confidence: 99%

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Collision integrals of electronically excited atoms in air plasmas. I. N–N and O–O interactions

Zhao,

Hong,

Yang

et al. 2023

Plasma Sources Sci. Technol.

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The current work presents the collision integral data for N(4 S)–N(4 S, 2 D, 2 P) and O(3 P, 1 D, 1 S)–O(3 P, 1 D, 1 S) interactions in the temperature range of 500–50 000 K. The collision integrals are calculated based on high-quality potential energy curves (PECs) obtained from fitting the high-level a b i n i t i o calculation data in a wide energy range to the neural network (NN) functions. In the construction of PECs, the diabatic PECs are adopted when avoided crossings exist because the diabatic paths are much more likely to be followed for such situations. Moreover, the nonadiabatic transition effects are estimated to be negligible for PECs crossings. The accuracy of traditional analytical formulas to fit PECs are also examined. It is found that the collision integral calculations are sensitive to the accuracy of PECs and the NN based PECs overwhelm the others. The contribution of inelastic excitation exchange processes to the diffusion collision integrals are also computed by using an accurate evaluation of the differences of PECs for gerade and ungerade pairs of excited atoms. Finally, based on the new collision integral data, we calibrate the collision model parameters suitable for the widely used particle simulation methods. The collision integrals and collision models developed in this work can be used to support high-confidence simulations of weakly ionized air plasma problems.

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Section: Discussion Of Collision Integralssupporting

confidence: 57%

Section: The Calculation Of Collision Integralsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

Collision integrals of electronically excited atoms in air plasmas. I. N–N and O–O interactions

Zhao,

Hong,

Yang

et al. 2023

Plasma Sources Sci. Technol.

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“…In the study of low-temperature plasmas, the region of 300-1000 K is crucial and possibly the most prone to inaccuracies [1,2]. For modeling of transport properties of gases and plasmas, the collision integral approach is typical [3].…”

Section: Introductionmentioning

confidence: 99%

“…It was already verified that the quality of PECs of interacting atoms/ions is of prime importance, especially at lower temperatures [1,2,7], so that reporting of accurate PECs of the ground and exited states is crucial. Knowing that sensitivity, only the high-quality PECs (preferably ab initio) should be used and simplified models such as Morse, Lennard-Jones, hardsphere, variable hard sphere, and variable soft sphere [8,9] should be avoided for atom/ion interactions if possible.…”

Section: Introductionmentioning

confidence: 99%

Transport Cross Sections and Collision Integrals for O($$^{3}$$P)–O($$^{3}$$P) Interaction

Buchowiecki,

Szabó

2024

Plasma Chem Plasma Process

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New collision integrals and transport cross sections for O($$^{3}$$ 3 P)–O($$^{3}$$ 3 P) interaction are reported in the 300–30000 K range. Those values are based on a new set of potential energy curves (PECs) calculated with the multireference configuration interaction method. The results of the classical and semiclassical WKB (Wentzel–Kramers–Brillouin) methods are compared, excellent performance of the classical approach is shown (discrepancy much lower than 1% even at room temperature). In particular, the classical and WKB methods agree very well for the repulsive potentials effectively reducing overall uncertainty.

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Collision Integrals for Nitrogen and Hydrogen Ionized Gas: The Exact Values and Assessment of Approximations

Buchowiecki

Szabó

2022

Plasma Chem Plasma Process

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Collision integrals are calculated for the H–N$$^{+}$$ + , N–H$$^{+}$$ + , N$$^{2+}$$ 2 + –H, and N$$^{+}$$ + –H$$^{+}$$ + interactions in the temperature range of 1000–60,000 K. The resulting collision integrals were fitted to simple functional forms. The applicability of commonly used approximations for calculation of the collision integrals is verified. Those approximations are simplification of exact potentials (especially the repulsive ones), use of polarizability potential for atom–ion interaction, and use of Coulomb screened potential for ion–ion interaction. The reported collision integrals are based on the ab initio calculated points of the potential energy curves, so that the error of fitting the points with analytical potential energy function is not present.

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N–H collision integrals with study of repulsive interactions

Cited by 12 publications

References 24 publications

Collision integrals of electronically excited atoms in air plasmas. I. N–N and O–O interactions

Collision integrals of electronically excited atoms in air plasmas. I. N–N and O–O interactions

Transport Cross Sections and Collision Integrals for O($$^{3}$$P)–O($$^{3}$$P) Interaction

Collision Integrals for Nitrogen and Hydrogen Ionized Gas: The Exact Values and Assessment of Approximations

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