Dissociative recombination and vibrational excitation of CO<sup>+</sup>: model calculations and comparison with experiment

Mezei, J. Zs.; Backodissa-Kiminou, R. D.; Tudorache, Diana Elena; Morel, Vincent; Chakrabarti, Kalyan; Motapon, Ousmanou; Dulieu, Olivier; Robert, J.; Tchang-Brillet, W. Ü. L.; Bultel, Arnaud; Urbain, Xavier; Tennyson, Jonathan; Hassouni, K.; Schneider, I. F.

doi:10.1088/0963-0252/24/3/035005

Cited by 16 publications

(27 citation statements)

References 49 publications

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“…In the present work, we extend our previous study on the reactive collisions between electrons and carbon monoxide cations (Mezei et al 2015) to more excited states. The major one is the dissociative recombination, which takes place via two mechanisms: (i) the direct process, consisting in the capture into a dissociative state of the neutral system, CO * * :…”

Section: Introductionsupporting

confidence: 54%

“…In order to explore the reactive collisions of electrons with 12 C 16 O + -the most abundant isotopolog of carbon monoxidein plasmas characterized by temperatures up to 5000 K, we have extended the previous calculations of Mezei et al (2015) up to the fifth vibrational level of the target, v + i = 5. We have relied on the same molecular structure data, corresponding to the three most important symmetries contributing to these processes, namely 1 Σ + , 1 Π and 3 Π, considering four dissociative states for each symmetry.…”

Section: Resultsmentioning

confidence: 99%

“…The inclusion of the dissociation channels in this theory by Giusti (1980), improving the early work of Lee & Lu (1973), opened the way to the most accurate treatment of the DR. Since then, it was applied with great success to several diatomic systems like H + 2 and its isotopologs in a broad range of energy (Giusti-Suzor et al 1983;Schneider et al 1991;Takagi 1993;Tanabe et al 1995;Schneider et al 1997;Amitay et al 1999;Chakrabarti et al 2013), or systems of interest in planetary atmospheres like CO + (Mezei et al 2015) The MQDT treatment of DR reactions (1) and (2) and its competitive processes (3) rely on the knowledge of the potential energy curves (PECs) of the ground and relevant excited electronic states of the molecular cation, the PECs of the relevant "doubly excited" dissociating autoionizing states of the neutral molecule, as well as the PECs of "mono-excited" bound series of Rydberg states related to each electronic state of the target cation. These latter two sets of PECs allow us to define the quantum defects.…”

Section: Theoretical Approach: the Main Steps And Ideasmentioning

confidence: 99%

“…The DR cross sections are displayed in Figure 1. They are characterized by resonance structures due to the temporary captures into vibrational levels of Rydberg states embedded in the ionization continuum (closed channels, indirect process), superimposed on a smooth background originating in the direct process (Mezei et al 2015).…”

Section: Cross Sectionsmentioning

confidence: 99%

“…We note here that we follow the standard nomenclature in this work, namely that CO * * and CO * represent the doubly excited and singly excited states of CO, respectively, (Mezei et al 2015). Meanwhile, the competitive processes with respect to DR are:…”

Section: Introductionmentioning

confidence: 99%

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Reactive collision of electrons with CO⁺ in cometary coma

Moulane

Mezei

Laporta

et al. 2018

A&A

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Context. In order to improve our understanding of the kinetics of the cometary coma, theoretical studies of the major reactive collisions in these environments are needed. Deep in the collisional coma, inelastic collisions between thermal electrons and molecular ions result in recombination and vibrational excitation, the rates of these processes being particularly elevated due to the high charged particle densities in the inner region. Aims. This work addresses the dissociative recombination, vibrational excitation, and vibrational de-excitation of electrons with CO + molecular cations. The aim of this study is to understand the importance of these reactive collisions in producing carbon and oxygen atoms in cometary activity. Methods. The cross-section calculations were based on Multichannel Quantum Defect Theory. The molecular data sets, used here to take into account the nuclear dynamics, were based on ab initio R-matrix approach. Results. The cross sections for the dissociative recombination, vibrational excitation, and vibrational de-excitation processes, for the six lowest vibrational levels of CO + -relevant for the electronic temperatures observed in comets -are computed, as well as their corresponding Maxwell rate coefficients. Moreover, final state distributions for different dissociation pathways are presented. Conclusions. Among all reactive collisions taking place between low-energy electrons and CO + , the dissociative recombination is the most important process at electronic temperatures characterizing the comets. We have shown that this process can be a major source of O( 3 P), O( 1 D), O( 1 S), C( 3 P) and C( 1 D) produced in the cometary coma at small cometocentric distances.

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Section: Introductionsupporting

confidence: 54%

Section: Resultsmentioning

confidence: 99%

Section: Theoretical Approach: the Main Steps And Ideasmentioning

confidence: 99%

Section: Cross Sectionsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Reactive collision of electrons with CO⁺ in cometary coma

Moulane

Mezei

Laporta

et al. 2018

A&A

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Diabatic potential energy curves for the $$^4{\Pi} $$ states of SH

et al. 2021

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We present a diabatic representation of the potential energy curves (PECs) for the $$^4{{\Pi}} $$ 4 Π states of $$\mathrm {SH}$$ SH . Multireference, configuration interaction (MRCI) calculations were used to determine high-accuracy adiabatic PECs of both $$\mathrm {SH}$$ SH and $${\mathrm {SH}}^+$$ SH + from which the diabatic representation is constructed for $$\mathrm {SH}$$ SH . The adiabatic PECs exhibit many avoided crossings due to strong Rydberg-valence mixing. We employ the block diagonalization method, an orthonormal rotation of the adiabatic Hamiltonian, to disentangle the valence autoionizing and Rydberg $$^4\Pi $$ 4 Π states of $$\mathrm {SH}$$ SH by constructing a diabatic Hamiltonian. The diagonal elements of the diabatic Hamiltonian matrix at each nuclear geometry render the diabatic PECs and the off-diagonal elements are related to the state-to-state coupling. Care is taken to assure smooth variation and consistency of chemically significant molecular orbitals across the entire geometry domain.

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Electron energy and vibrational distribution functions of carbon monoxide in nanosecond atmospheric discharges and microsecond afterglows

2017

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Nanopulse atmospheric carbon monoxide discharges and corresponding afterglows have been investigated in a wide range of applied reduced electric field (130 < E/N < 200 Td) and different pulse durations (2–50 ns). The results have been obtained by solving an appropriate Boltzmann equation for the electron energy distribution function (EEDF) coupled to the kinetics of vibrational and electronic excited states as well as to a simplified plasma chemistry for the different species formed during the activation of CO. The molar fraction of electronically excited states generated in the discharge is sufficient to create structures in the EEDF in the afterglow regime. On the other hand, only for long duration pulses (i.e. 50 ns), non-equilibrium vibrational distributions can be observed especially in the afterglow. The trend of the results for the case study E/N = 200 Td, $\unicode[STIX]{x1D70F}_{\text{pulse}}=2$ ns is qualitatively and quantitatively similar to the corresponding case for CO2 implying that the activation of CO2 by cold plasmas should take into account the kinetics of formed CO with the same accuracy as the CO2 itself.

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Dissociative recombination and vibrational excitation of CO⁺: model calculations and comparison with experiment

Cited by 16 publications

References 49 publications

Reactive collision of electrons with CO⁺ in cometary coma

Reactive collision of electrons with CO⁺ in cometary coma

Diabatic potential energy curves for the $$^4{\Pi} $$ states of SH

Electron energy and vibrational distribution functions of carbon monoxide in nanosecond atmospheric discharges and microsecond afterglows

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Dissociative recombination and vibrational excitation of CO+: model calculations and comparison with experiment

Cited by 16 publications

References 49 publications

Reactive collision of electrons with CO+ in cometary coma

Reactive collision of electrons with CO+ in cometary coma

Diabatic potential energy curves for the $$^4{\Pi} $$ states of SH

Electron energy and vibrational distribution functions of carbon monoxide in nanosecond atmospheric discharges and microsecond afterglows

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Dissociative recombination and vibrational excitation of CO⁺: model calculations and comparison with experiment

Reactive collision of electrons with CO⁺ in cometary coma

Reactive collision of electrons with CO⁺ in cometary coma