Cross Sections and Rate Coefficients for Vibrational Excitation of H2O by Electron Impact

Ayouz, Mehdi; Fauré, Alexandre; Tennyson, Jonathan; Tudorovskaya, Maria; Kokoouline, Viatcheslav

doi:10.3390/atoms9030062

Cited by 9 publications

(10 citation statements)

References 40 publications

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“…In several recent theoretical studies, vibrationally inelastic collisions of H 2 O with H 2 (Stoecklin et al 2019 ), He (Stoecklin et al 2021 ), and e − (Ayouz et al 2021 ) were also considered for the first time. In the present work, we complement these data by studying the bending relaxation of H 2 O by collision with H atoms.…”

mentioning

confidence: 99%

Quantum study of the bending relaxation of H2O by collision with H

Cabrera-González

Denis-Alpizar

Páez‐Hernández

et al. 2022

Monthly Notices of the Royal Astronomical Society

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Vibrationally excited levels of the H2O molecule are currently detected in various environments of the interstellar medium (ISM), and collisional data for H2O, including vibration with the main colliders of the ISM, are needed. The present study focuses on the bending relaxation of H2O by collision with H when taking bending–rotation coupling explicitly into account with the rigid-bender close-coupling (RB-CC) method. With this aim, a new four-dimensional potential energy surface including the H2O bending mode is developed from a large grid of ab initio energies computed using a high level of theory. For purely rotational transitions, our RB-CC rates show very good agreement with rigid-rotor calculations performed using our new potential energy surface (PES) and with those available in the literature. Calculations for pure rotational transitions inside the excited bending level ν2 = 1 of H2O are performed and compared with their equivalents inside ν2 = 0. Vibrational quenching of H2O is also calculated and found to be much more efficient through collision with H rather than with He.

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mentioning

confidence: 99%

Quantum study of the bending relaxation of H2O by collision with H

Cabrera-González

Denis-Alpizar

Páez‐Hernández

et al. 2022

Monthly Notices of the Royal Astronomical Society

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“…However, other theories indicate that including additional channels influences results. This is well seen in calculations of electronic excitations, say in H 2 O [54] and also in calculations that go beyond the Born approximation of the near-threshold vibrational excitation for the same molecule, see reference [36] in this volume.…”

Section: Is Total Cross Section Merely a Sum Of Partials?mentioning

confidence: 56%

“…It is not useful in predicting the vibrational excitation in resonances. Note, in this issue, two papers going beyond Born approximation: by Ayouz et al [36] for electron scattering on H 2 O and by Poveda, do N. Varella and Mohallem [37] for positron scattering on H 2 .…”

Section: Semi-empirical Modelsmentioning

confidence: 99%

Total Cross Sections for Electron and Positron Scattering on Molecules: In Search of the Dispersion Relation

Carelli

Fedus

Karwasz

2021

Atoms

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More than one hundred years of experimental and theoretical investigations of electron scattering in gases delivered cross-sections in a wide energy range, from few meV to keV. An analogy in optics, characterizing different materials, comes under the name of the dispersion relation, i.e., of the dependence of the refraction index on the light wavelength. The dispersion relation for electron (and positron) scattering was hypothesized in the 1970s, but without clear results. Here, we review experimental, theoretical, and semi-empirical cross-sections for N2, CO2, CH4, and CF4 in search of any hint for such a relation—unfortunately, without satisfactory conclusions.

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“…Besides these methods, additional theory incorporated in QEC was used to derive the cross sections for different electron collision processes (table 1): (i) the UKRMol+ code [14] to compute elastic and electronically inelastic cross sections; (ii) the POLYDCS code [18] to compute differential, momentum transfer and rotational excitation cross sections; (iii) a method by Ayouz et al [19] described as frame transformation, to compute vibrational excitation cross sections; (iv) the BEf procedure of Kim [20] to scale electron impact excitation cross sections to high energies; (v) the binary encounter Bethe (BEB) method of Kim and Rudd [21] to calculate the total ionization cross section; and (vi) a dissociative electron attachment (DEA) estimator [22] to provide an estimation of the total DEA cross section.…”

Section: Calculation Detailsmentioning

confidence: 99%

Theoretical cross sections for electron collisions relevant for ammonia discharges part 1: NH₃, NH₂, and NH

Snoeckx,

Tennyson,

Cha

2023

Plasma Sources Sci. Technol.

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Besides being the worlds’ most important fertilizer precursor, ammonia could play an important role as hydrogen carrier in a decarbonized future. The efficient production and decomposition (or cracking) of ammonia are essential to this end. An electricity-driven technology of interest for both these processes are non-thermal plasmas. Plasma processes have the advantage of activating—even inert—molecules and initiating chemical reactions through electron collisions, rather than through conventional heating. However, a complete set of low-energy cross section data is not available for the electron collisions with ammonia (NH3) and its radicals, amidogen (NH2) and imidogen (NH). Here, we used the ab initio R-matrix method to determine theoretical cross sections for the low-energy electron collision processes with NH3, NH2, and NH. Additionally, we explored the contribution of the different processes towards dissociation (especially from electronic excited states). Where possible, we compared our theoretical cross section data with experimental data and/or previous recommendations. Lastly, our own recommended cross section data for the electron collisions are presented. Use of this complete set of electron collision data should contribute to a more accurate description of and better insights into the plasma-chemical kinetics behind plasma-assisted ammonia production and decomposition processes.

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Cross Sections and Rate Coefficients for Vibrational Excitation of H2O by Electron Impact

Cited by 9 publications

References 40 publications

Quantum study of the bending relaxation of H2O by collision with H

Quantum study of the bending relaxation of H2O by collision with H

Total Cross Sections for Electron and Positron Scattering on Molecules: In Search of the Dispersion Relation

Theoretical cross sections for electron collisions relevant for ammonia discharges part 1: NH₃, NH₂, and NH

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Cross Sections and Rate Coefficients for Vibrational Excitation of H2O by Electron Impact

Cited by 9 publications

References 40 publications

Quantum study of the bending relaxation of H2O by collision with H

Quantum study of the bending relaxation of H2O by collision with H

Total Cross Sections for Electron and Positron Scattering on Molecules: In Search of the Dispersion Relation

Theoretical cross sections for electron collisions relevant for ammonia discharges part 1: NH3, NH2, and NH

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Product

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Theoretical cross sections for electron collisions relevant for ammonia discharges part 1: NH₃, NH₂, and NH