Line Shape Parameters and Their Temperature Dependence for Molecules of Importance in Earth's Atmosphere

首席调查员(PI)计划开发一个理论框架，以计算陆地大气中痕量气体的压力加宽半宽度和压力引起的线移。半宽仍然是用于减少遥感数据的光谱参数和用于计算温室气体辐射强迫的逐行模型的主要误差来源。在轮廓检索中包括线移位也减少了过程中的误差。对于地球大气层的应用，需要数千次旋转振动跃迁的数据。因此，需要一个理论模型，该模型在计算上是有效的，能够在光谱和遥感领域的需要范围内确定伽马和增量。在这项工作中，我们将研究半宽度和谱线移动与温度的关系。将研究这些碰撞诱导参数的振动态、旋转态和温度依赖性。广泛的影响包括研究项目中的一名博士后和三名本科生的教育。这项工作还将为研究和教育提供资源。所有计算结果将在网上公布(http://faculty.uml.edu/Robert_Gamache).大气分子的线形信息将被纳入HITRAN分子吸收参数数据库，供社区使用。科学和工程以外的贡献是，这些结果将被遥感社区使用，并将使他们对自己的数据更有信心。这些结果将使我们更好地了解地球，它的能量平衡，臭氧和其他气体的浓度如何随时间变化，以及气候是如何演变的。这一知识将有助于更好地管理和管理地球上相互作用的系统，并将能够更好地向美国和世界公民介绍信息。

The Principal Investigator (PI) plans to develop a theoretical framework to calculate pressure-broadened half-widths and pressure-induced line shifts for trace gases in the terrestrial atmosphere. The half-width remains the major source of error in the spectral parameters used for reducing remote sensing data and in line-by-line models used to calculate radiative forcing from greenhouse gases. The inclusion of the line shift in profile retrievals also reduces the error in the procedure. For applications to the Earth's atmosphere, data are needed for thousands of ro-vibrational transitions. Hence a theoretical model is needed that is computationally efficient and capable of determining gamma and delta within the needs of the spectroscopic and remote sensing communities. In this work the temperature dependence of the half-width and the line shift will be investigated. The vibrational state, rotational state, and temperature dependence of these collision-induced parameters will be investigated.Broader impacts include education of a postdoctoral student and three undergraduate students in the research project. The work will also provide resources for research and education. All the results of the calculations will be made available online (http://faculty.uml.edu/Robert_Gamache). The line shape information for atmospheric molecules will be incorporated into the HITRAN molecular absorption parameter database for use by the community. The contributions beyond science and engineering are that the results will be used by the remote sensing community and will allow them more confidence in their data. These results will allow a better understanding about planet Earth, its energy balance, how the concentration of ozone and other gases are changing with time, and how climate is evolving. This knowledge will allow for better regulation and stewardship of the planet's interacting systems and will allow better presentations of the information to the citizens of the United States and the world.