首页> 外文期刊>Atmospheric Chemistry and Physics Discussions >A semi-empirical potential energy surface and line list for H216O extending into the near-ultraviolet
【24h】

A semi-empirical potential energy surface and line list for H216O extending into the near-ultraviolet

机译:用于延伸到近紫外线的H216O的半经验潜在能量表面和线条列表

获取原文
           

摘要

Accurate reference spectroscopic information for the water molecule from the microwave to the near-ultraviolet is of paramount importance in atmospheric research. A semi-empirical potential energy surface for the ground electronic state of H216O has been created by refining almost 4000 experimentally determined energy levels. These states extend into regions with large values of rotational and vibrational excitation. For all states considered in our refinement procedure, which extend to 37000cm?1 and J=20 (total angular momentum), the average root-mean-square deviation is approximately 0.05cm?1. This potential energy surface offers significant improvements when compared to recent models by accurately predicting states possessing high values of J. This feature will offer significant improvements in calculated line positions for high-temperature spectra where transitions between high J states become more prominent. Combining this potential with the latest dipole moment surface for water vapour, a line list has been calculated which extends reliably to 37000cm?1. Obtaining reliable results in the ultraviolet is of special importance as it is a challenging spectral region for the water molecule both experimentally and theoretically. Comparisons are made against several experimental sources of cross sections in the near-ultraviolet and discrepancies are observed. In the near-ultraviolet our calculations are in agreement with recent atmospheric retrievals and the upper limit obtained using broadband spectroscopy by Wilson et?al. (2016,?p.?194), but they do not support recent suggestions of very strong absorption in this region.
机译:从微波到近紫外线的水分子的精确参考光谱信息对于大气研究至关重要。通过精制近4000实验确定的能级来创建用于H216O的地面电子状态的半经验势能表面。这些状态延伸到具有大值的旋转和振动激发的区域。对于在我们的细化程序中考虑的所有状态,延伸到37000cm?1和J = 20(总角度的势力),平均根平均方形偏差约为0.05cm?1。与最近的模型相比,通过准确地预测具有高值的态度,该势能表面具有显着的改进。该特征将在计算出的高温谱的计算线位置提供显着的改进,其中高J态之间的转换变得更加突出。将这种电位与用于水蒸气的最新偶极力矩表面相结合,已经计算了一个线条列表,其可靠地延伸至37000cm?1。获得紫外线的可靠结果具有特殊重要性,因为它是实验和理论上的水分子的具有挑战性的光谱区域。针对近紫外线和差异的若干实验来源进行比较。在近紫外线中,我们的计算与最近的大气检索和使用Wilson等,使用宽带光谱获得的上限进行了一致。 (2016年,?第194页),但他们不支持最近在该地区的非常强烈吸收的建议。

著录项

获取原文

客服邮箱:kefu@zhangqiaokeyan.com

京公网安备:11010802029741号 ICP备案号:京ICP备15016152号-6 六维联合信息科技 (北京) 有限公司©版权所有
  • 客服微信

  • 服务号