Spectroscopy and Dynamics in Molecular Quantum Solids

University Of Tennessee Knoxville, Knoxville TN

Investigators

Abstract

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.