Istituto di Metodologie Inorganiche e Plasmi del CNR, via Amendola 122/D, 70126 Bari, Italy.
J Phys Chem A. 2009 Dec 31;113(52):15307-14. doi: 10.1021/jp9061829.
Formation of rovibrational excited molecular hydrogen from atomic recombination has been computationally studied using three body dynamics and orbiting resonance theory. Each of the two methods in the frame of classical mechanics, that has been used for all of the calculations, appear complementary rather than complete, with similar values in the low temperature region, and predominance of three body dynamics for temperatures higher than about 1000 K. The sum of the two contributions appears in fairly good agreement with available data from the literature. Dependence of total recombination on the temperature over pressure ratio is stressed. Detailed recombination toward rovibrational states is presented, with large evidence of importance of rotation in final products. Comparison with gas-surface recombination implying only physiadsorbed molecules shows approximate similarities at T = 5000 K, being on the contrary different at lower temperature.
使用三体动力学和轨道共振理论，从原子复合的角度对旋转振动激发态的分子氢的形成进行了计算研究。在经典力学框架中，这两种方法都被用于所有的计算，它们相互补充而不是完全互补，在低温区有相似的值，而在高于约 1000 K 的温度下，三体动力学占主导地位。这两种贡献的总和与文献中的可用数据相当吻合。强调了总复合对温度和过压比的依赖性。本文详细介绍了向旋转振动态的复合情况，有力地证明了旋转在最终产物中的重要性。与仅涉及物理吸附分子的气体-表面复合的比较表明，在 T = 5000 K 时大致相似，而在低温时则不同。
