Barbe Alain, Mikhailenko Semen, Starikova Evgeniya, Tyuterev Vladimir
Groupe de Spectrométrie Moléculaire et Atmosphérique, UMR CNRS 7331, Université de Reims, UFR Sciences Exactes et Naturelles, CEDEX02, BP 1039-51687 Reims, France.
Laboratory of Theoretical Spectroscopy, V.E. Zuev Institute of Atmospheric Optics SB RAS, 634055 Tomsk, Russia.
Molecules. 2022 Jan 28;27(3):911. doi: 10.3390/molecules27030911.
The first part of this review is a brief reminder of general information concerning atmospheric ozone, particularly related to its formation, destruction, observations of its decrease in the stratosphere, and its increase in the troposphere as a result of anthropogenic actions and solutions. A few words are said about the abandonment of the Airbus project Alliance, which was expected to be the substitute of the supersonic Concorde. This project is over due to the theoretical evaluation of the impact of a fleet in the stratosphere and has been replaced by the A380, which is now operating. The largest part is devoted to calculations and observations of the transitions in the infrared range and their applications for the atmosphere based both on effective models (Hamiltonian, symmetry rules, and dipole moments) and ab initio calculations. The complementarities of the two approaches are clearly demonstrated, particularly for the creation of an exhaustive line list consisting of more than 300,000 lines reaching experimental accuracies (from 0.00004 to 0.001 cm) for positions and a sub percent for the intensities in the 10 microns region. This contributes to definitively resolving the issue of the observed discrepancies between line intensity data in different spectral regions: between the infrared and ultraviolet ranges, on the one hand, and between 10 and 5 microns on the other hand. The following section is devoted to the application of recent work to improve the knowledge about the behavior of potential function at high energies. A controversial issue related to the shape of the potential function in the transition state range near the dissociation is discussed.
本综述的第一部分简要回顾了有关大气臭氧的一般信息,特别是其形成、破坏、平流层中臭氧减少的观测情况,以及由于人为活动和应对措施导致对流层中臭氧增加的情况。还提及了空中客车公司联盟项目的放弃,该项目原本预计可替代超音速协和式飞机。由于对机队在平流层影响的理论评估,该项目已终止,取而代之的是现已投入运营的A380。最大篇幅致力于基于有效模型(哈密顿量、对称规则和偶极矩)以及从头计算对红外波段跃迁进行计算和观测,及其在大气中的应用。两种方法的互补性得到了清晰展示,特别是在创建一个详尽的谱线列表方面,该列表包含超过30万条谱线,在10微米区域位置精度达到实验精度(从0.00004至0.001厘米),强度精度达到不到百分之一。这有助于最终解决不同光谱区域谱线强度数据间观测到的差异问题:一方面是红外和紫外波段之间,另一方面是10微米和5微米之间。接下来的部分致力于应用近期的研究成果来增进对高能态势能函数行为的认识。讨论了一个与解离附近过渡态范围内势能函数形状相关的有争议问题。