Mixed quantum/classical theory (MQCT) approach to the dynamics of molecule–molecule collisions in complex systems

Joy, Carolin; Mandal, Bikramaditya; Bostan, Dulat; Dubernet, Marie-Lise; Babikov, Dmitri

doi:10.1039/d3fd00166k

Faraday Discuss.

2024

DOI: 10.1039/d3fd00166k

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Mixed quantum/classical theory (MQCT) approach to the dynamics of molecule–molecule collisions in complex systems

Carolin Joy,

Bikramaditya Mandal,

Dulat Bostan

et al.

Abstract: Correlation between state-to-state transition cross-sections and energy transfer in p-H2O + p-H2 at collision energy U = 12 000 cm−1.

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2024

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Cited by 3 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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Experimental study on rotational energy transfer in LiH (X¹ ∑ + v) + Ar collisions

Yu,

Zhao,

Wang

et al. 2024

J. Phys. B: At. Mol. Opt. Phys.

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Using high-resolution transient laser spectroscopy, the rotational energy transfer between LiH (12, 8) and Ar through collisions was studied. LiH (12, 8) was generated via degenerate stimulated hyper-Raman (DSHR) scattering. The population of LiH (12, J″ ≠ 8) generated during collisions were obtained using transient laser-induced fluorescence (LIF). According to the rate equation, the rate coefficients for the transfer from (12, 8) to (12, J″) states are between 7.1×10-12 and 3.5×10-13 cm3 molecule-1 s-1 within 2 μs of the collision occurring. Above 2 μs, the rate coefficient is no longer constant. Meanwhile, no vibrational relaxation occurs before 10 μs. The rotational energy Erot is the sum of the rotational energies of rotational states (12, J″). Within the period of 0-10 μs, the value of Erot decreases from 541 cm-1 to 390 cm-1. The distribution of translational energy Etrans at different moments of LiH (12, 8) is obtained by measuring the Doppler broadened line widths. It increases from 707 cm-1 at 0 μs to 852 cm-1 at 10 μs. Therefore, when rotational relaxation occurs, the decrease in rotational energy is approximately equal to the increase in translational energy.

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Mixed quantum/classical theory (MQCT) approach to the dynamics of molecule–molecule collisions in complex systems

Abstract: Correlation between state-to-state transition cross-sections and energy transfer in p-H2O + p-H2 at collision energy U = 12 000 cm−1.

Cited by 3 publications

References 70 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

Experimental study on rotational energy transfer in LiH (X¹ ∑ + v) + Ar collisions

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Mixed quantum/classical theory (MQCT) approach to the dynamics of molecule–molecule collisions in complex systems

Abstract: Correlation between state-to-state transition cross-sections and energy transfer in p-H2O + p-H2 at collision energy U = 12 000 cm−1.

Cited by 3 publications

References 70 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

Experimental study on rotational energy transfer in LiH (X1 ∑ + v) + Ar collisions

Contact Info

Product

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

Experimental study on rotational energy transfer in LiH (X¹ ∑ + v) + Ar collisions