Accurate Electronic and Vibrational Structure Calculations of Metal-Containing Small Molecules of Importance to Precision Measurement and Laser Cooling

含金属小分子的精确电子和振动结构计算对于精密测量和激光冷却具有重要意义

• 批准号: 2309253
• 负责人: Lan Cheng
• 金额: $ 43.57万
• 依托单位: Johns Hopkins University
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2023
• 资助国家: 美国
• 起止时间: 2023-09-01 至 2026-08-31
• 项目状态: 未结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=2309253&HistoricalAwards=false
• 关键词: Accurate; Electronic; Vibrational; Structure; Calculations

The proposed research consists of computational studies to describe the complex motions of electrons and nuclei in small metal-containing molecules that play important roles in searching for new physics beyond the Standard Model and in the emerging quantum information sciences. The proposed work on computational techniques is focused on the development of new algorithms and computer programs to elucidate the roles of subtle coupling between electronic states in laser cooling of molecules to ultracold temperature. The proposed molecular applications in close collaboration with experimental groups aim to provide insights into molecules relevant to cutting-edge research in quantum sciences and in searches for new physics. The method-development work proposed here is focused on relativistic coupled-cluster theory to enhance the treatment of nonadiabatic effects of importance to laser cooling of molecules containing heavy atoms and to improve the ability to calculate effective electric fields of importance to precision measurement of the electron’s electric dipole moment (eEDM). The proposed application work consists of a thorough investigation of the intensity-borrowing mechanisms in laser-coolable linear polyatomic molecules and predictions of properties for metal-containing small molecules including RaOH, ThF+, and YbOH, in close collaboration with experimental groups working on laser cooling and precision spectroscopy of these molecules.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.

拟议的研究包括计算研究，以描述含金属小分子中电子和原子核的复杂运动，这些运动在寻找标准模型之外的新物理学和新兴的量子信息科学中发挥着重要作用。拟议的计算技术工作重点是开发新算法和计算机程序，以阐明电子态之间微妙耦合在分子激光冷却至超冷温度中的作用。与实验小组密切合作提出的分子应用旨在提供对与量子科学前沿研究和寻找新物理学相关的分子的见解。 这里提出的方法开发工作侧重于相对论耦合团簇理论，以增强对含重原子分子激光冷却重要的非绝热效应的处理，并提高计算对电子电偶极矩（eEDM）精确测量重要的有效电场的能力。拟议的应用工作包括与研究这些分子的激光冷却和精密光谱的实验组密切合作，对激光可冷却线性多原子分子的强度借用机制进行彻底研究，并对含金属小分子（包括 RaOH、ThF+ 和 YbOH）的性能进行预测。该奖项反映了 NSF 的法定使命，并被认为是值得的。 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来获得支持。