Spectroscopy and Dynamics in Molecular Quantum Solids

田纳西大学诺克斯维尔的Robert Hinde教授获得了理论和计算化学计划的奖项，用于对含有各种化学杂质的仲氢固体进行理论研究，这些杂质在主体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计算量子计算相结合，以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产生了更广泛的影响，并与增强型推进剂的开发有关。

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.