High accuracy transition intensities for ozone

臭氧的高精度转变强度

• 批准号: NE/N001508/1
• 负责人: Jonathan Tennyson
• 金额: $ 44.22万
• 依托单位: University College London
• 依托单位国家: 英国
• 项目类别: Research Grant
• 财政年份: 2015
• 资助国家: 英国
• 起止时间: 2015 至 无数据
• 项目状态: 已结题
• 来源: https://gtr.ukri.org/projects?ref=NE%2FN001508%2F1
• 关键词: accuracy; transition; intensities; ozone

Ozone is present in low concentrations throughout the Earth's atmosphere. In the troposphere ozone is a pollutant which largely results from human activity. However, ozone is harmful to humans, animals and plants at even trace concentrations. Conversely stratospheric ozone, the ``ozone layer'', provides an extremely important shield of solar ultraviolet radiation. Human activity has resulted in a significant reduction in stratospheric ozone and this loss has lead to increased holes at the poles. Studies of atmospheric ozone concentrations rely heavily on the use of spectroscopic remote sensing from a mixture of ground-based, airborne and satellite instruments. These instruments observe the characteristic absorption features of ozone either in the infrared or the ultraviolet. Retrievals based on these observations require accurate laboratory data to make them useful. In particular the many studies of atmospheric currently being conducted require intensity / cross section data for both ultraviolet (UV) and infrared (IR) which is accurate to 1% or better.Unfortunately, as has been extensively documented in the scientific literature, the situation with the laboratory intensity determinations is far from satisfactory. Firstly, there are many measurements showing systematic differences between atmospheric studies performed at infrared and ultraviolet wavelengths at the 4 to 5 % level. Secondly, while laboratory measurements of the ultraviolet cross sections show a measure of agreement, those for the infrared do not. A recent (2012) analysis concluded that for the key 10 micron region agreement between measurements was only at best 4% with intensity discrepancies much higher than this. There are other discrepancies within the infrared region. There is an urgent need for a solution to this problem for missions such as TES+OMI on Aura satellite mission (NASA), IASI+GOME-2 on Metop satellite (ESA) AIRS on the Auqa satellite (NASA). The proposal will use high accuracy, first principles quantum mechanical methods to compute the transition intensities for both the IR and UV portions of the spectrum. For the IR region, methods of computing high accuracy dipole moment surfaces already used successful for water and CO2, will be employed. These will be combined with measured transition frequencies to complete line lists with intensities accurate to about 0.5%.New methodologies will be developed to transfer the experience gained computing IR vibration-rotation intensities (which require electronically diagonal dipole moments) to electronic transitions in the UV. Initial work will focus on the Huggins band and will also require further development of the methods used for treating nuclear motion.These calculations will provide complete independent assessment of the absolute line intensities / cross sections removed from experimental issues such as the ozone concentration. Results will be made widely available via the web, databases and submitted for inclusion in standard compilations used for atmospheric studies such as HITRAN. HITRAN will be a project partner on the proposal and undertake independent evaluation of the results.

臭氧在整个地球大气中以低浓度存在。在对流圈中，臭氧是一种污染物，主要是由人类活动引起的。但是，臭氧对人类，动物和植物均以偶数浓度有害。相反，平流层臭氧是``臭氧层''，提供了太阳紫外线辐射的极为重要的盾牌。人类活动已导致平流层臭氧的显着降低，这种损失导致杆子的孔增加。大气臭氧浓度的研究在很大程度上取决于从地面，机载和卫星仪器的混合物中使用光谱遥感。这些仪器可以观察到红外或紫外线中臭氧的特征吸收特征。基于这些观察结果的检索需要准确的实验室数据以使其有用。特别是，目前正在进行的大气研究需要紫外线（UV）和红外线（IR）的强度 /横截面数据，这是准确至1％或更高的。首先，有许多测量结果表明在4％至5％的红外和紫外线波长进行大气研究之间存在系统的差异。其次，虽然紫外线横截面的实验室测量显示了一致的衡量标准，但红外线却没有。最近（2012年）的一项分析得出的结论是，对于密钥10微米区域的一致性，测量最佳仅为4％，强度差异要比这高得多。红外区域内还有其他差异。迫切需要解决此问题的解决方案，例如TES+OMI在Aura卫星任务（NASA）上，Iasi+Gome-2上的Metop Satellite（ESA）在Auqa Satellite（NASA）上播放。该提案将使用高精度，第一原理量子力学方法来计算频谱的IR和紫外线部分的过渡强度。对于IR区域，将采用计算高精度偶极矩表面已成功用于水和CO2的方法。这些将与测量的过渡频率结合使用，以确切到约0.5％的强度完成线列表。新方法将开发出来，以转移获得IR振动振动强度（需要电子对角偶极矩矩）到UV中电子过渡的经验。最初的工作将集中在Huggins频段上，还需要进一步开发用于治疗核运动的方法。这些计算将对从诸如臭氧浓度等实验问题中取消的绝对线强度 /横截面进行完整的独立评估。结果将通过Web，数据库广泛提供，并提交为用于大气研究（例如Hitran）的标准汇编。 Hitran将成为该提案的项目合作伙伴，并对结果进行独立评估。

项目成果

ExoMol line lists - XV. A new hot line list for hydrogen peroxide

ExoMol 系列列表 - XV。

• DOI: 10.1093/mnras/stw1295
• 发表时间: 2016
• 期刊: Monthly Notices of the Royal Astronomical Society
• 影响因子: 4.8
• 作者: Al-Refaie A

Determination of approximate quantum labels based on projections of the total angular momentum on the molecule-fixed axis

根据总角动量在分子固定轴上的投影确定近似量子标签

• DOI: 10.48550/arxiv.2106.03597
• 发表时间: 2021
• 作者: Conway E

Accurate line intensities for water transitions in the infrared: Comparison of theory and experiment

红外水跃迁的精确线强度：理论与实验的比较

• DOI: 10.1016/j.jqsrt.2017.03.040
• 发表时间: 2017
• 期刊: Journal of Quantitative Spectroscopy & Radiative Transfer
• 影响因子: 2.3
• 作者: Birk M;Wagner G;Loos J;Lodi L;Polyansky OL;Kyuberis AA;Zobov NF;Tennyson J
• 通讯作者: Tennyson J

A New Near-IR C-2 Linelist for an Improved Chemical Analysis of Hydrogen-deficient, Carbon-rich Giants

用于改进缺氢、富碳巨星化学分析的新近红外 C-2 系列列表

• 发表时间: 2018
• 期刊: Astronomical Society of the Pacific Conference Series
• 作者: D A Garcia-Hernandez

Determination of quantum labels based on projections of the total angular momentum on the molecule-fixed axis

根据总角动量在分子固定轴上的投影确定量子标签

• DOI: 10.1016/j.jqsrt.2021.107716
• 发表时间: 2021
• 期刊: Journal of Quantitative Spectroscopy and Radiative Transfer
• 影响因子: 2.3
• 作者: Conway E