A Rigid Bender Study of the Bending Relaxation of H<sub>2</sub>O and D<sub>2</sub>O by Collisions with Ar

García‐Vázquez, Ricardo Manuel; Cabrera‐González, Lisán David; Denis‐Alpizar, Otoniel; Stoecklin, Thierry

doi:10.1002/cphc.202300752

ChemPhysChem

2024

DOI: 10.1002/cphc.202300752

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A Rigid Bender Study of the Bending Relaxation of H₂O and D₂O by Collisions with Ar

Ricardo Manuel García‐Vázquez,

Lisán David Cabrera‐González,

Otoniel Denis‐Alpizar

et al.

Abstract: The bending relaxation of H2O and D2O by collisions with Ar is studied at the Close Coupling level. Two new 4D PES are developed for these two systems. They are tested by performing rigid rotor calculations as well as computing the D2O‐Ar bound states. The results are compared with available theoretical and experimental data. Propensity rules for the dynamics are discussed and compared to those of H2O colliding with Ne or He. The bending relaxation cross sections and rates are then calculated for these two s… Show more

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2024

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Cited by 2 publications

References 33 publications

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Vibrational Relaxation of D₂O Induced by Collision with He: A Rigid Bender Close Coupling Study

García‐Vázquez,

Cabrera‐González,

Alpizar

et al. 2024

ChemPhysChem

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The vibrational relaxation of the first excited bending state ofD2O induced by collision with He is studied at the close coupling level and using the Rigid Bender approximation. A new 4D potential energy surface is calculated and reported for this system. It is then used to determine the low‐lying bound states of the D2O−He van der Waals complex and to perform scattering calculations. Colli‐ sion rates are determined for pure rotational transitions as well as for rovibrational transitions within the first excited bending state. The results are compared with those obtained for the collision of D2O with other noble gases such as Ne and Ar. We also analyse the differences observed with respect to the H2O + He collisions and compare our results with experiment.

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Vibrational Relaxation of D₂O Induced by Collision with He: A Rigid Bender Close Coupling Study

García‐Vázquez,

Cabrera‐González,

Alpizar

et al. 2024

ChemPhysChem

Self Cite

View full text Add to dashboard Cite

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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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A Rigid Bender Study of the Bending Relaxation of H₂O and D₂O by Collisions with Ar

Cited by 2 publications

References 33 publications

Vibrational Relaxation of D₂O Induced by Collision with He: A Rigid Bender Close Coupling Study

Vibrational Relaxation of D₂O Induced by Collision with He: A Rigid Bender Close Coupling Study

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

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A Rigid Bender Study of the Bending Relaxation of H2O and D2O by Collisions with Ar

Cited by 2 publications

References 33 publications

Vibrational Relaxation of D2O Induced by Collision with He: A Rigid Bender Close Coupling Study

Vibrational Relaxation of D2O Induced by Collision with He: A Rigid Bender Close Coupling Study

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

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Product

Resources

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A Rigid Bender Study of the Bending Relaxation of H₂O and D₂O by Collisions with Ar

Vibrational Relaxation of D₂O Induced by Collision with He: A Rigid Bender Close Coupling Study

Vibrational Relaxation of D₂O Induced by Collision with He: A Rigid Bender Close Coupling Study

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