Exploring the electronic states of the hydroxyl dication OH<sup>2+</sup>: thermodynamic (meta)stability, bound-free emission spectra, and charge transfer processes

Melo, Gabriel Fernando de; Franzreb, Klaus; Ornellas, Fernando R.

doi:10.1039/d1cp01695d

Cited by 4 publications

(3 citation statements)

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“…For the OH 2+ system, the four electronic states that are involved in the fine-structure transitions of O 2+ ( 3 P) in collision with H( 2 S) are the 3 2 Π, 2 2 Σ − , 2 4 Π, and 3 4 Σ − states. We adopted the recent MRCI+Q calculations using the aug-cc-pV5Z basis that were presented by De Melo et al (2021) and which we show in Fig. 3.…”

Section: Interatomic Potentialsmentioning

confidence: 99%

Fine-structure transitions of the carbon isoelectronic sequence C, N+, and O2 + induced by collisions with atomic hydrogen

Yan

Babb

2022

Monthly Notices of the Royal Astronomical Society

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Fine-structure transitions can be involved in various processes including photon absorption, charge transfer and inelastic collision between ions, electrons and neutral atoms. We present fine-structure excitation and relaxation cross sections for the collisions of the first few members of the carbon isoelectronic sequence (C, N+ and O2 +) with atomic hydrogen calculated using quantum-mechanical methods. For C, the scattering theory and computational approach is verified by comparison with previous calculations. The rate coefficients for the collisional processes are obtained. For N+ and O2 +, the transitions correspond to the lines [O iii] 52 μm, [O iii] 88 μm, [N ii] 122 μm, and [N ii] 205 μm, observed in the far-infrared in the local Universe and more recently in high-redshift galaxies using radio interferometry. The influence of different potentials on the cross sections and rate coefficients are demonstrated.

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Section: Interatomic Potentialsmentioning

confidence: 99%

Fine-structure transitions of the carbon isoelectronic sequence C, N+, and O2 + induced by collisions with atomic hydrogen

Yan

Babb

2022

Monthly Notices of the Royal Astronomical Society

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“…For interaction of ions, complete set of PECs is needed but the studies of doubly ionized systems, especially with excited electronic states, are rare [35]. Note also that analytical PECs, if given, are focused on the chemically relevant region of energy well and are not correct for higher inter-atomic distances [23].…”

Section: Table 4 Collision Integralsmentioning

confidence: 99%

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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“…The potential energy curve (PEC) determines basis properties, such as the transport coefficients, rotational‐vibrational spectra of diatomic molecules [12–14]. Although there is a very small well of the ground state

\mathrm{H}{\mathrm{e}}_2

at 5.61 or 5.65 bohr, that is, 2.9687 or 2.9899 Å [15–19], the ground state molecular

\mathrm{H}{\mathrm{e}}_2

usually is not considered in kinetic models of a plasma.…”

Section: Introductionmentioning

confidence: 99%

Ab initio investigation of potential energy curves of He₂, He₂⁺, and extrapolation by the machine learning method

Xu,

Lu,

Zhong

et al. 2024

Int J of Quantum Chemistry

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Diatomic molecules , are common compositions in plasmas using the helium as the working gas, and play key roles in quenching O2 and N2. However, the potential energy curve (PEC) of the first state obtained at the CASSCF level of theory is not accuracy and data of higher excited states of are lacking. Here, we calculated PECs of four excited states of and nine lowest electronic states of by employing CASSCF+MRCI/Aug‐cc‐pV5Z and CCSD(T)/Aug‐cc‐pV5Z level of theory with sample internuclear distance interval of 0.005 Å. PECs were extrapolated to the complete basis sets. There are double local maxima in PECs of three excited states , , . The machine learning method based on the Gaussian process was used to interpolate and extrapolate the PECs, and then vibrational wave functions are solved numerically. This ab initio investigation provided rotational‐vibrational constants and new data for experimental research in the future.

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Exploring the electronic states of the hydroxyl dication OH²⁺: thermodynamic (meta)stability, bound-free emission spectra, and charge transfer processes

Abstract: Accurate potential energy curves were constructed for a manifold of electronic states of the hydroxyl dication using a highly correlated electronic structure approach (SA-CASSCF/ MRCI+Q/aug-cc-pV5Z). The existence of a bound...

Cited by 4 publications

References 51 publications

Fine-structure transitions of the carbon isoelectronic sequence C, N+, and O2 + induced by collisions with atomic hydrogen

Fine-structure transitions of the carbon isoelectronic sequence C, N+, and O2 + induced by collisions with atomic hydrogen

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

Ab initio investigation of potential energy curves of He₂, He₂⁺, and extrapolation by the machine learning method

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Exploring the electronic states of the hydroxyl dication OH2+: thermodynamic (meta)stability, bound-free emission spectra, and charge transfer processes

Abstract: Accurate potential energy curves were constructed for a manifold of electronic states of the hydroxyl dication using a highly correlated electronic structure approach (SA-CASSCF/ MRCI+Q/aug-cc-pV5Z). The existence of a bound...

Cited by 4 publications

References 51 publications

Fine-structure transitions of the carbon isoelectronic sequence C, N+, and O2 + induced by collisions with atomic hydrogen

Fine-structure transitions of the carbon isoelectronic sequence C, N+, and O2 + induced by collisions with atomic hydrogen

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

Ab initio investigation of potential energy curves of He2, He2+, and extrapolation by the machine learning method

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Exploring the electronic states of the hydroxyl dication OH²⁺: thermodynamic (meta)stability, bound-free emission spectra, and charge transfer processes

Ab initio investigation of potential energy curves of He₂, He₂⁺, and extrapolation by the machine learning method