LOMC - UMR 6294, CNRS-Université du Havre, 25 rue Philippe Lebon, BP 540, 76058, Le Havre, France.
J Chem Phys. 2012 Oct 21;137(15):154303. doi: 10.1063/1.4758791.
We report fully-quantum time-independent calculations of cross sections and rate coefficients for the collisional (de)excitation of H(2) by H. Our calculations are based on the H(3) global potential energy surface of Mielke et al. [J. Chem. Phys. 116, 4142 (2002)]. The reactive hydrogen exchange channels are taken into account. We show that the ortho-para and para-ortho conversion of H(2) are significant processes at temperatures above ~300 K and for the last process we provide the first comparison with available experimental rate coefficients between 300 and 444 K. The good agreement between theory and experiment is a new illustration of our detailed understanding of the simplest chemical reaction. The importance of the ortho-para-H(2) conversion by hydrogen exchange in astrophysics is discussed.
我们报告了通过 H 碰撞（去）激发 H(2)的截面和速率系数的全量子非时变计算。我们的计算基于 Mielke 等人的 H(3)全局势能表面[J. Chem. Phys. 116, 4142 (2002)]。考虑了反应性氢交换通道。我们表明，在温度高于~300 K 时，H(2)的正-仲和仲-正转换是重要的过程，对于最后一个过程，我们提供了在 300 到 444 K 之间与可用实验速率系数的首次比较。理论与实验之间的良好一致性是我们对最简单化学反应的详细理解的新例证。还讨论了氢交换中由正-仲 H(2)转换在天体物理学中的重要性。
