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，以描述含金属的小分子中电子和核的复杂运动，这些分子在寻找超出标准模型和新兴量子信息科学的新物理学方面起着重要作用。拟议的计算技术工作集中于开发新算法和计算机程序，以阐明电子状态之间在激光冷却分子对超代价温度的激光冷却中微妙耦合的作用。提出的与实验组密切合作的分子应用旨在提供对与量子科学尖端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集中在相对论耦合群集理论上，以增强对含有重原子的激光冷却的重要性对激光冷却的非绝热作用的处理，并提高计算有效的重要电场的能力，以精确测量电动二波尔矩（EEDM）（EEDM）。所提出的应用工作包括对激光可容忍的线性线性多原子分子的强度借贷机制的彻底研究以及对金属含金属小分子（包括RaoH，THF+和YBOH）的性能的预测，与与实验组密切合作，在激光冷却和精确的统计中，并曾经宣传了这些分子奖励，并反映了这些分子奖。通过使用基金会的知识分子和更广泛影响的评论标准来通过评估来支持。