QUANTUM MONTE CARLO STUDIES OF DOPED SOLID PARAHYDROGEN: STRUCTURE AND IR ABSORPTION SPECTRA

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2001

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Ohio State University

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The infrared absorption spectrum of atom- and molecule-doped solid parahydrogen (pH2) exhibits features near 4160cm−1 which are absent from the spectrum of pure solid pH2. These absorption features are associated with the Q1(0) pure vibrational transitions of H2 molecules located near impurities; the transition moment responsible for this infrared activity arises from weak overlap-induced dopant-H2 and H2H2 dipoles, and from dopant-induced symmetry breaking of the p-H2 crystal lattice. Because the transition dipole moment for these infrared features depends sensitively on the structure of the p-H2 matrix surrounding the dopant, studies of the Q1(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 Q1(0) absorption lineshape for isolated dopants in solid p-H2, and briefly discuss the structural and dynamical information provided by our DQMC simulations.

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Author Institution: University of Tennessee

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