Theoretical study of the CO<sub>2</sub>–O<sub>2</sub> van der Waals complex: potential energy surface and applications

Ajili, Y.; Quintas‐Sánchez, Ernesto; Mehnen, Bilel; Żuchowski, Piotr S.; Brzęk, Filip; El-Kork, Nayla; Gacesa, Marko; Dawes, Richard; Hochlaf, M.

doi:10.1039/d2cp04101d

Phys. Chem. Chem. Phys.

2022

DOI: 10.1039/d2cp04101d

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Theoretical study of the CO₂–O₂ van der Waals complex: potential energy surface and applications

Y. Ajili

Ernesto Quintas‐Sánchez

Bilel Mehnen

et al.

Abstract: A four-dimensional-potential energy surface (4D-PES) of the atmospherically relevant carbon dioxide–oxygen molecule (CO2-O2) van der Waals complex is mapped using the ab initio explicitly correlated coupled cluster method with single,...

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Cited by 3 publications

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Advancing in-situ resource utilization for earth and space applications through plasma CO2 catalysis

Alhemeiri,

Kosca,

Gacesa

et al. 2024

Journal of CO2 Utilization

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Advancing in-situ resource utilization for earth and space applications through plasma CO2 catalysis

Alhemeiri,

Kosca,

Gacesa

et al. 2024

Journal of CO2 Utilization

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Excited-state van der Waals potential energy surfaces for the NO A2Σ+ + CO2X1Σg+ collision complex

Craciunescu,

Liane,

Kirrander

et al. 2023

The Journal of Chemical Physics

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Excited state van der Waals (vdW) potential energy surfaces (PESs) of the NO A2Σ+ + CO2X1Σg+ system are thoroughly investigated using coupled cluster theory and complete active space perturbation theory to second order (CASPT2). First, it is shown that pair natural orbital coupled cluster singles and doubles with perturbative triples yields comparable accuracy compared to CCSD(T) for molecular properties and vdW-minima at a fraction of computational cost of the latter. Using this method in conjunction with highly diffuse basis sets and counterpoise correction for basis set superposition error, the PESs for different intermolecular orientations are investigated. These show numerous vdW-wells, interconnected for all geometries except one, with a maximum depth of up to 830 cm−1; considerably deeper than those on the ground state surface. Multi-reference effects are investigated with CASPT2 calculations. The long-range vdW-surfaces support recent experimental observations relating to rotational energy transfer due the anisotropy in the potentials.

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Ab initio quantum scattering calculations and a new potential energy surface for the HCl(X1Σ+)–O2(X3Σg−) system: Collision-induced line shape parameters for O2-perturbed R(0) 0–0 line in H35Cl

Olejnik,

Jóźwiak,

Gancewski

et al. 2023

The Journal of Chemical Physics

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The remote sensing of abundance and properties of HCl—the main atmospheric reservoir of Cl atoms that directly participate in ozone depletion—is important for monitoring the partitioning of chlorine between “ozone-depleting” and “reservoir” species. Such remote studies require knowledge of the shapes of molecular resonances of HCl, which are perturbed by collisions with the molecules of the surrounding air. In this work, we report the first fully quantum calculations of collisional perturbations of the shape of a pure rotational line in H35Cl perturbed by an air-relevant molecule [as the first model system we choose the R(0) line in HCl perturbed by O2]. The calculations are performed on our new highly accurate HCl(X1Σ+)–O2(X3Σg−) potential energy surface. In addition to pressure broadening and shift, we also determine their speed dependencies and the complex Dicke parameter. This gives important input to the community discussion on the physical meaning of the complex Dicke parameter and its relevance for atmospheric spectra (previously, the complex Dicke parameter for such systems was mainly determined from phenomenological fits to experimental spectra and the physical meaning of its value in that context is questionable). We also calculate the temperature dependence of the line shape parameters and obtain agreement with the available experimental data. We estimate the total combined uncertainties of our calculations at 2% relative root-mean-square error in the simulated line shape at 296 K. This result constitutes an important step toward computational population of spectroscopic databases with accurate ab initio line shape parameters for molecular systems of terrestrial atmospheric importance.

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Theoretical study of the CO₂–O₂ van der Waals complex: potential energy surface and applications

Abstract: A four-dimensional-potential energy surface (4D-PES) of the atmospherically relevant carbon dioxide–oxygen molecule (CO2-O2) van der Waals complex is mapped using the ab initio explicitly correlated coupled cluster method with single,...

Cited by 3 publications

References 72 publications

Advancing in-situ resource utilization for earth and space applications through plasma CO2 catalysis

Advancing in-situ resource utilization for earth and space applications through plasma CO2 catalysis

Excited-state van der Waals potential energy surfaces for the NO A2Σ+ + CO2X1Σg+ collision complex

Ab initio quantum scattering calculations and a new potential energy surface for the HCl(X1Σ+)–O2(X3Σg−) system: Collision-induced line shape parameters for O2-perturbed R(0) 0–0 line in H35Cl

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Theoretical study of the CO2–O2 van der Waals complex: potential energy surface and applications

Abstract: A four-dimensional-potential energy surface (4D-PES) of the atmospherically relevant carbon dioxide–oxygen molecule (CO2-O2) van der Waals complex is mapped using the ab initio explicitly correlated coupled cluster method with single,...

Cited by 3 publications

References 72 publications

Advancing in-situ resource utilization for earth and space applications through plasma CO2 catalysis

Advancing in-situ resource utilization for earth and space applications through plasma CO2 catalysis

Excited-state van der Waals potential energy surfaces for the NO A2Σ+ + CO2X1Σg+ collision complex

Ab initio quantum scattering calculations and a new potential energy surface for the HCl(X1Σ+)–O2(X3Σg−) system: Collision-induced line shape parameters for O2-perturbed R(0) 0–0 line in H35Cl

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About

Theoretical study of the CO₂–O₂ van der Waals complex: potential energy surface and applications