Spectroscopy and Dynamics in Molecular Quantum Solids

分子量子固体的光谱学和动力学

• 批准号: 0414705
• 负责人: Robert Hinde
• 金额: --
• 依托单位: University of Tennessee Knoxville
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 2004
• 资助国家: 美国
• 起止时间: 2004-08-01 至 2009-07-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0414705&HistoricalAwards=false
• 关键词: Spectroscopy; Dynamics; Molecular; Quantum; Solids

Prof. Robert Hinde of the University of Tennessee, Knoxville is supported by an award from the Theoretical and Computational Chemistry program for a theoretical study of parahydrogen solids containing a variety of chemical impurities which introduce new features in the infrared absorption spectrum of the host matrix. The research combines quantum Monte Carlo simulations with highly-correlated ab initio quantum calculations in an effort to simulate the positions and line shapes of these dopant-induced spectral features. The research is having a broader impact on the study of quantum molecular solids and is related to the development of enhanced propellants.

田纳西大学诺克斯维尔分校的Robert Hinde教授获得了理论与计算化学项目的奖项，他对含有多种化学杂质的对氢固体进行了理论研究，这些杂质在宿主基质的红外吸收光谱中引入了新的特征。该研究将量子蒙特卡罗模拟与高度相关的从头算量子计算相结合，努力模拟这些掺杂剂诱导的光谱特征的位置和线形。这项研究对量子分子固体的研究具有更广泛的影响，并与增强型推进剂的发展有关。