CH<sup>+</sup>Radiative Association

Barinovs, Ģirts; Hemert, Marc C. van

doi:10.1086/498080

Cited by 48 publications

(36 citation statements)

References 21 publications

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“…The theory provides a solid foundation for a systematic understanding of charge-neutral quantum sys-tems that include ion-atom, ion-molecule, electron-atom, and positron-atom interactions. For example, the QDT description of narrow shape resonances gives hope for a better understanding of their effects on chemical reactions [30], on radiative association [31], and on thermodynamics.…”

Section: Discussionmentioning

confidence: 99%

“…We emphasize that large number of partial waves and seemingly small de Broglie wave length do not guarantee classical behavior, there are subtle quantum effects such as shape resonances that can persist even when such conditions seem well satisfied. These "high temperature" resonances can be expected to play an important role in chemistry such as molecule formation in a dilute environment [30,31], and in thermodynamics. Third, ion-atom and ion-molecule interactions are extremely sensitive to the short-range potential [32,33], due again to their large reduced mass [34].…”

Section: Introductionmentioning

confidence: 99%

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Quantum-defect theory for−1/r4-type interactions

Gao

2013

Phys. Rev. A

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We present a quantum-defect theory (QDT) for the −1/r 4 type of long-range potential, as a foundation for a systematic understanding of charge-neutral quantum systems such as ion-atom, ionmolecule, electron-atom, and positron-atom interactions. The theory incorporates both conceptual and mathematical advances since earlier formulations of the theory. It also includes more detailed discussions of the concept of resonance spectrum and its representations, universal properties in charge-neutral quantum systems, and the QDT description of scattering resonances that is applicable to any −1/r n potential with n > 2.

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Section: Discussionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Quantum-defect theory for−1/r4-type interactions

Gao

2013

Phys. Rev. A

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“…Several studies have examined the radiative association reaction rates for relatively simple cation/neutral reactions such as C + + H 2 , and even up to systems with three heavy (nonhydrogen) atoms under ISM conditions (Black et al 1975;Smith 1992;Gerlich & Horning 1992;Barinovs & van Hemert 2006;Herbst et al 2010). While our study is related to these investigations, examining formation products and their spectroscopic signatures, we have not investigated the radiative association rates, though we note that the studies cited above have demonstrated that in general radiative association rates increase as the cations/neutrals increase in size, which of course is consistent with the larger number of rovibrational degrees of freedom.…”

Section: Introductionmentioning

confidence: 99%

Initiating molecular growth in the interstellar medium via dimeric complexes of observed ions and molecules

Bera

Head‐Gordon

Lee

2011

A&A

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A feasible initiation step for particle growth in the interstellar medium (ISM) is simulated by means of ab initio quantum chemistry methods. The systems studied are dimer ions formed by pairing nitrogen containing small molecules known to exist in the ISM with ions of unsaturated hydrocarbons or vice versa. Complexation energies, structures of ensuing complexes and electronic excitation spectra of the encounter complexes are estimated using various quantum chemistry methods. Møller-Plesset perturbation theory (MP2), Z-averaged perturbation theory (ZAPT2), coupled cluster singles and doubles with perturbative triples corrections (CCSD(T)), and density functional theory (DFT) methods (B3LYP) were employed along with the correlation consistent cc-pVTZ and aug-cc-pVTZ basis sets. Two types of complexes are predicted. One type of complex has electrostatic binding with moderate (7−20 kcal mol −1 ) binding energies, that are nonetheless significantly stronger than typical van der Waals interactions between molecules of this size. The other type of complex develops strong covalent bonds between the fragments. Cyclic isomers of the nitrogen containing complexes are produced very easily by ion-molecule reactions. Some of these complexes show intense ultravioletvisible spectra for electronic transitions with large oscillator strengths at the B3LYP, ωB97, and equations of motion coupled cluster (EOM-CCSD) levels. The open shell nitrogen containing carbonaceous complexes especially exhibit a large oscillator strength electronic transition in the visible region of the electromagnetic spectrum.

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“…When a superthermal component is present, this equation is still valid but K p cannot be written as a function of the gas temperature. Examples of reactions that may be reconsidered in this light are the radiative association reactions of H with C + (Barinovs & van Hemert 2006) and H + (Stancil et al 1993), which are of importance for the ISM and for the early universe chemistry, respectively. Superthermal atoms can also affect the cooling function of the gas due to the strong energy dependence of the collisional de-excitation coefficients, i.e., the rate constants of the reactions H+H 2 (v, j ) → H+H 2 (v , j ) (Capitelli et al 2006).…”

Section: Results and Applicationsmentioning

confidence: 99%

MONTE CARLO CALCULATION OF THE TRANSLATIONAL RELAXATION OF SUPERTHERMAL H ATOMS IN THERMAL H₂GAS

Panarese

Longo

2012

ApJ

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A simple and reliable method to study the translational relaxation of "hot" H atoms following their production by chemical mechanisms is proposed. The problem is relevant to interstellar medium, shocks, photospheres, and atmospheric entry problems. It is shown that the thermalization of H atoms can be conveniently studied by the Monte Carlo method, including the thermal distribution of background molecules, and sets the basis for further investigations. The transport cross section is determined by the inversion of transport data. The collision density of H atoms in H 2 gas is also calculated and discussed in the context of simple theories. The application of the results to astrophysical problems is outlined, including numerical results for the reaction H + H 2 O → H 2 + OH. An approximate analytical formula for the reaction probability during H atom thermalization is proposed.

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CH⁺Radiative Association

Cited by 48 publications

References 21 publications

Quantum-defect theory for−1/r4-type interactions

Quantum-defect theory for−1/r4-type interactions

Initiating molecular growth in the interstellar medium via dimeric complexes of observed ions and molecules

MONTE CARLO CALCULATION OF THE TRANSLATIONAL RELAXATION OF SUPERTHERMAL H ATOMS IN THERMAL H₂GAS

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CH+Radiative Association

Cited by 48 publications

References 21 publications

Quantum-defect theory for−1/r4-type interactions

Quantum-defect theory for−1/r4-type interactions

Initiating molecular growth in the interstellar medium via dimeric complexes of observed ions and molecules

MONTE CARLO CALCULATION OF THE TRANSLATIONAL RELAXATION OF SUPERTHERMAL H ATOMS IN THERMAL H2GAS

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Product

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About

CH⁺Radiative Association

MONTE CARLO CALCULATION OF THE TRANSLATIONAL RELAXATION OF SUPERTHERMAL H ATOMS IN THERMAL H₂GAS