QUANTUM MONTE CARLO STUDIES OF DOPED SOLID PARAHYDROGEN: STRUCTURE AND IR ABSORPTION SPECTRA
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Date
2001
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Ohio State University
Abstract
The infrared absorption spectrum of atom- and molecule-doped solid parahydrogen $(p-H_{2})$ exhibits features near $4160 cm^{-1}$ which are absent from the spectrum of pure solid $p-H_{2}$. These absorption features are associated with the $Q_{1}(0)$ pure vibrational transitions of $H_{2}$ molecules located near impurities; the transition moment responsible for this infrared activity arises from weak overlap-induced dopant-$H_{2}$ and $H_{2}-H_{2}$ dipoles, and from dopant-induced symmetry breaking of the p-$H_{2}$ crystal lattice. Because the transition dipole moment for these infrared features depends sensitively on the structure of the p-$H_{2}$ matrix surrounding the dopant, studies of the $Q_{1}(0)$ absorption feature could provide detailed information about the physics of solvation in highly quantum systems. We present the results of diffusion quantum Monte Carlo (DQMC) simulations of the $Q_{1}(0)$ absorption lineshape for isolated dopants in solid p-$H_{2}$, and briefly discuss the structural and dynamical information provided by our DQMC simulations.
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Author Institution: University of Tennessee