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arXiv 1902.01759astro-ph.COphysics.chem-ph
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宇宙化学高温$\mathrm{H}^+ + \mathrm{HD} \to \mathrm{D}^+ + \mathrm{H}_2$反应的量子力学研究

Quantum mechanical study of the high-temperature $\mathrm{H}^+ + \mathrm{HD} \to \mathrm{D}^+ + \mathrm{H}_2$ reaction for the primordial universe chemistry

Maxence Lepers, Grégoire Guillon, Pascal Honvault

摘要:

我们使用与时间无关的反应碰撞的量子力学公式来研究态到态的$\mathrm{H}^+ + \mathrm{HD} \to \mathrm{D}^+ + \mathrm{H}_2$化学反应。我们计算的碰撞能量高达1.8电子伏特和速率系数的温度高达10000开尔文的横截面。我们认为HD的最低振动水平$v=0$和旋转水平$j=0$ 4,和H $_2$的振动水平$v'=0$ 3和旋转水平$j'=0$ 9。对于低于4000开尔文的温度,速率系数强烈地随初始转动能级$j$变化,这取决于反应是吸热的($j\le 2$)还是放热的($j\ge 3$)。随着最终振动量子数$v'$的增加,反应的可能性也越来越小。我们的研究结果说明了在原始宇宙化学的背景下研究状态到状态反应的重要性。

英文摘要:

We use the time-independent quantum-mechanical formulation of reactive collisions in order to investigate the state-to-state $\mathrm{H}^+ + \mathrm{HD} \to \mathrm{D}^+ + \mathrm{H}_2$ chemical reaction. We compute cross sections for collision energies up to 1.8 electron-volts and rate coefficients for temperatures up to 10000 kelvin. We consider HD in the lowest vibrational level $v=0$ and rotational levels $j=0$ to 4, and H$_2$ in vibrational levels $v'=0$ to 3 and rotational levels $j'=0$ to 9. For temperatures below 4000 kelvin, the rate coefficients strongly vary with the initial rotational level $j$, depending on whether the reaction is endothermic ($j\le 2$) or exothermic ($j\ge 3$). The reaction is also found less and less probable as the final vibrational quantum number $v'$ increases. Our results illustrate the importance of studying state-to-state reactions, in the context of the chemistry of the primordial universe.

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