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

CNIC：使用混合量子/经典理论的碰撞能量转移基准研究

• 批准号: 1338885
• 负责人: Dmitri Babikov
• 金额: $ 3.82万
• 依托单位: Marquette University
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2013
• 资助国家: 美国
• 起止时间: 2013-09-15 至 2014-12-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=1338885&HistoricalAwards=false
• 关键词: CNIC; Benchmark; Studies; Collisional; Energy

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.

这个项目将研究如何通过水和其他有机小分子的旋转和振动状态进行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，人们对它们知之甚少，不能进行简单的实验分析。研究人员将与法国巴黎皮埃尔和玛丽·居里大学的一位领先的计算专家合作，为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。理解像水一样重要的分子中的能量转移将提供更清楚的理解，无论是在陆地环境还是在天体物理环境中，能量是如何处理的。这项研究有可能深入了解地球-S大气的早期历史，并为全球天体物理和天体化学数据库做出重大贡献。国际合作将为参与这项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到具有全球竞争力的劳动力队伍中。