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Rate coefficients for rotational state-to-state transitions in H2O + H2 collisions as predicted by mixed quantum–classical theory
Astronomy & Astrophysics ( IF 5.4 ) Pub Date : 2024-12-16 , DOI: 10.1051/0004-6361/202451975 Carolin Joy, Dulat Bostan, Bikramaditya Mandal, Dmitri Babikov
Astronomy & Astrophysics ( IF 5.4 ) Pub Date : 2024-12-16 , DOI: 10.1051/0004-6361/202451975 Carolin Joy, Dulat Bostan, Bikramaditya Mandal, Dmitri Babikov
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.
中文翻译：
混合量子-经典理论预测的 H2O + H2 碰撞中旋转状态到状态转换的速率系数
目标。开发了一个新的 H2O 与 H2 背景气体碰撞旋转状态之间转换的碰撞速率系数数据集。目标是在水的旋转状态（此处包括 200 种状态）和氢的旋转状态（10 种状态）方面扩展其他现有数据集。考虑了邻位水和对位水与邻位氢和对位氢结合的所有四个对称性。方法。采用了代码 MQCT 中实现的非弹性散射的混合量子-经典理论。与以前的数据集进行了详细比较，以确保这种近似方法足够准确。对碰撞能量进行积分，对 H2 的最终状态求和，对 H2 的初始状态进行求平均值，以提供宽温度范围内的状态到状态、有效和热速率系数。结果。首次提出了与高激发 H2 分子碰撞的速率系数。研究发现，H2O 分子中旋转跃迁的速率系数随着 H2 弹丸的旋转激发而增长，并且超过基态 H2 的速率系数，大约是基态 H2 的两倍。这些数据可以更准确地描述高温环境中的水分子，其中背景气体的氢分子被旋转激发，并且 H2O + H2 碰撞能量很高。此处提供的速率系数预计在 ~2000 K 的温度下仍能准确。
更新日期：2024-12-16
中文翻译：
混合量子-经典理论预测的 H2O + H2 碰撞中旋转状态到状态转换的速率系数
目标。开发了一个新的 H2O 与 H2 背景气体碰撞旋转状态之间转换的碰撞速率系数数据集。目标是在水的旋转状态（此处包括 200 种状态）和氢的旋转状态（10 种状态）方面扩展其他现有数据集。考虑了邻位水和对位水与邻位氢和对位氢结合的所有四个对称性。方法。采用了代码 MQCT 中实现的非弹性散射的混合量子-经典理论。与以前的数据集进行了详细比较，以确保这种近似方法足够准确。对碰撞能量进行积分，对 H2 的最终状态求和，对 H2 的初始状态进行求平均值，以提供宽温度范围内的状态到状态、有效和热速率系数。结果。首次提出了与高激发 H2 分子碰撞的速率系数。研究发现，H2O 分子中旋转跃迁的速率系数随着 H2 弹丸的旋转激发而增长，并且超过基态 H2 的速率系数，大约是基态 H2 的两倍。这些数据可以更准确地描述高温环境中的水分子，其中背景气体的氢分子被旋转激发，并且 H2O + H2 碰撞能量很高。此处提供的速率系数预计在 ~2000 K 的温度下仍能准确。
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