Bergeat Astrid, Faure Alexandre, Wiesenfeld Laurent, Miossec Chloé, Morales Sébastien B, Naulin Christian
Univ. Bordeaux, CNRS, Bordeaux INP, ISM, UMR 5255, F-33400 Talence, France.
Univ. Grenoble Alpes, CNRS, IPAG, F-38000 Grenoble, France.
Molecules. 2022 Nov 3;27(21):7535. doi: 10.3390/molecules27217535.
We present a combined experimental and theoretical study on the rotationally inelastic scattering of heavy water, DO, with -H. Crossed-molecular beam measurements are performed in the collision energy range between 10 and 100 cm, corresponding to the near-threshold regime in which scattering resonances are most pronounced. State-to-state excitation cross-sections are obtained by probing three low-lying rotational levels of DO using the REMPI technique. These measurements are complemented by quantum close-coupling scattering calculations based on a high-accuracy DO-H interaction potential. The agreement between experiment and theory is within the experimental error bars at 95% confidence intervals, leading to a relative difference of less than 7%: the near-threshold rise and the overall shape of the cross-sections, including small undulations due to resonances, are nicely reproduced by the calculations. Isotopic effects (DO versus HO) are also discussed by comparing the shape and magnitude of the respective cross-sections.
我们展示了一项关于重水(DO)与-H的转动非弹性散射的实验与理论相结合的研究。在10至100厘米的碰撞能量范围内进行了交叉分子束测量,这对应于散射共振最为显著的近阈值区域。通过使用里德堡态多光子电离(REMPI)技术探测DO的三个低激发转动能级,获得了态到态的激发截面。基于高精度的DO-H相互作用势进行的量子密耦合散射计算对这些测量进行了补充。实验与理论之间的一致性在95%置信区间的实验误差范围内,导致相对差异小于7%:计算很好地再现了近阈值上升以及截面的整体形状,包括由于共振引起的小波动。还通过比较各自截面的形状和大小讨论了同位素效应(DO与HO)。