Mixed quantum/classical calculations of rotationally inelastic scattering in the CO + CO system: a comparison with fully quantum results

Bostan, Dulat; Mandal, Bikramaditya; Joy, Carolin; Żółtowski, Michał; Lique, François; Loreau, Jérôme; Quintas-Sánchez, Ernesto; Batista-Planas, Adrian; Dawes, Richard; Babikov, Dmitri

doi:10.1039/d3cp05369e

Phys. Chem. Chem. Phys.

2024

DOI: 10.1039/d3cp05369e

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Mixed quantum/classical calculations of rotationally inelastic scattering in the CO + CO system: a comparison with fully quantum results

Dulat Bostan,

Bikramaditya Mandal,

Carolin Joy

et al.

Abstract: Coordinates used to describe the CO dimer interaction.

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2024

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Cited by 3 publications

References 51 publications

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Mixed quantum/classical theory for rotationally inelastic scattering of identical collision partners revised

Bostan,

Mandal,

Babikov

2024

Phys. Chem. Chem. Phys.

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Mixed quantum/classical theory for rotationally inelastic scattering of identical collision partners revised

Bostan,

Mandal,

Babikov

2024

Phys. Chem. Chem. Phys.

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Rate coefficients for rotational state-to-state transitions in H₂O + H₂ collisions as predicted by mixed quantum–classical theory

Joy,

Bostan,

Mandal

et al. 2024

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Aims. A new dataset of collisional rate coefficients for transitions between the rotational states of H2O collided with H2 background gas is developed. The goal is to expand over the other existing datasets in terms of the rotational states of water (200 states are included here) and the rotational states of hydrogen (10 states). All four symmetries of ortho- and para-water combined with ortho- and para-hydrogen are considered. Methods. The mixed quantum–classical theory of inelastic scattering implemented in the code MQCT was employed. A detailed comparison with previous datasets was conducted to ensure that this approximate method was sufficiently accurate. Integration over collision energies, summation over the final states of H2, and averaging over the initial states of H2 was carried out to provide state-to-state, effective, and thermal rate coefficients in a broad range of temperatures. Results. The rate coefficients for collisions with highly excited H2 molecules are presented for the first time. It is found that rate coefficients for rotational transitions in H2O molecules grow with the rotational excitation of H2 projectiles and exceed those of the ground state H2, roughly by a factor of two. These data enable a more accurate description of water molecules in high-temperature environments, where the hydrogen molecules of background gas are rotationally excited, and the H2O + H2 collision energy is high. The rate coefficients presented here are expected to be accurate up to the temperature of ~2000 K.

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Mixed, quantum-classical description of electron density transfer in the collision process

Wojda,

Łabuda,

Kshevetskii

2024

Molecular Physics

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Mixed quantum/classical calculations of rotationally inelastic scattering in the CO + CO system: a comparison with fully quantum results

Abstract: Coordinates used to describe the CO dimer interaction.

Cited by 3 publications

References 51 publications

Mixed quantum/classical theory for rotationally inelastic scattering of identical collision partners revised

Mixed quantum/classical theory for rotationally inelastic scattering of identical collision partners revised

Rate coefficients for rotational state-to-state transitions in H₂O + H₂ collisions as predicted by mixed quantum–classical theory

Mixed, quantum-classical description of electron density transfer in the collision process

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Mixed quantum/classical calculations of rotationally inelastic scattering in the CO + CO system: a comparison with fully quantum results

Abstract: Coordinates used to describe the CO dimer interaction.

Cited by 3 publications

References 51 publications

Mixed quantum/classical theory for rotationally inelastic scattering of identical collision partners revised

Mixed quantum/classical theory for rotationally inelastic scattering of identical collision partners revised

Rate coefficients for rotational state-to-state transitions in H2O + H2 collisions as predicted by mixed quantum–classical theory

Mixed, quantum-classical description of electron density transfer in the collision process

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Product

Resources

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Rate coefficients for rotational state-to-state transitions in H₂O + H₂ collisions as predicted by mixed quantum–classical theory