Computational Study of Symmetry-Driven Isotope Effect and Oxygen Mass-Independent Fractionation (O-MIF)

这个项目是为了提高对分子氧和原子氧结合形成臭氧的反应的基本细节以及它如何影响氧的重同位素(17O和18O)分布的了解。该反应中产物的速率和分布影响臭氧的化学、生产、寿命和在大气中的损失，以及臭氧对全球气候变化的影响。该团队将计算科里奥利效应对对称和不对称臭氧分子的能量和寿命的影响，并预测对称和不对称臭氧分子中量子化旋转振动态的能量。最后，这一理论将应用于其他类似分子中的同位素效应。这些计算和对同位素分布或质量独立分馏(MIF)的洞察将被用来理解地球和其他星球上古代大气中发生的化学过程。这一裁决反映了NSF的法定任务，并通过使用基金会的智力优势和更广泛的影响审查标准进行评估，被认为值得支持。

This project is to improve understanding of the fundamental details for the reaction forming ozone from a combination of molecular oxygen and atomic oxygen and how it effects the distribution of heavy isotopes of oxygen (17O and 18O). The rate and distribution of products in this reaction impact ozone's chemistry, production, lifetime and loss in the atmosphere, and the effect ozone has on global climate change. The team will calculate the influence of the Coriolis effect on energies and lifetimes of symmetric and asymmetric ozone molecules and to predict the energies of quantized rotational vibrational states in symmetric and asymmetric ozone molecules. Finally, this theory will be applied to isotope effects in other similar molecules. These calculations and insight into the isotopic distribution or the mass-independent fractionation (MIF) will be used to understand chemical processes occurring in the ancient atmosphere on Earth and other planets.This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.