CNIC: Benchmark Studies of Collisional Energy Transfer using Mixed Quantum/Classical Theory

该项目将研究如何通过水和其他小有机分子的旋转和振动状态的碰撞能量转移来处理能量。 这些基本过程是许多化学现象的核心，人们对其知之甚少，并且不适合简单的实验分析。 研究人员将与法国巴黎皮埃尔和玛丽居里大学的领先计算专家合作，对这些过程进行基准计算。 这项研究的数据有可能对天体物理学和天体化学领域产生深远的影响。了解像水一样重要的分子中的能量转移将有助于更清楚地了解陆地和天体物理环境中能量的处理方式。 这项研究有可能深入了解地球大气层的早期历史，并对全球天体物理学和天体化学数据库做出重大贡献。 国际合作将为参与该研究的博士后提供获得该领域领先科学家的设施和专业知识的良好机会，并确保美国博士后能够参与具有全球竞争力的劳动力队伍。

This project will examine how energy is processed by collisional energy transfer through rotational and vibrational states of water and other small organic molecules. These fundamental processes, which are at the core of many chemical phenomena, are very poorly understood and are not amenable to simple experimental analysis. In collaboration with a leading computational expert at the University of Pierre and Marie Curie in Paris, France, the researchers will conduct benchmark calculations for these processes. The data from this study has the potential to have a profound impact on the fields of astrophysics and astrochemistry.Understanding energy transfer in a molecule as important as water will provide a clearer understanding of how energy is processed, in both terrestrial and astrophysical environments. This study has the potential to yield insight on the early history of the Earth?s atmosphere and make a significant contribution to global databases of astrophysics and astrochemistry. The international collaboration will offer the postdoc involved in the study outstanding access to the facilities and expertise of leading scientists in the field, and ensure that the US postdoc can participate in a globally competitive workforce.