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Temperature Effects on the Absorption Spectra of Li in Solid H2 Under High Pressure: A Path Integral Monte Carlo Study

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Abstract

The temperature dependence (5–45 K) of the absorption spectra of a Li atom doped in solid hydrogen at P=1.2 GPa is investigated using the path integral Monte Carlo (PIMC) method with a constant pressure ensemble. Higher temperature in our research range does not cause rearrangement of the trapping site structures. The significantly broadening and spreading of the three component absorptions with increasing temperature are observed. For the trapping site structures belonging to lower symmetry point groups, the singlet to doublet splitting decreases as temperature gets larger. An insight on the temperature-induced behaviors of the Li absorption spectrum in the doped system has been made by using the simulated results.

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Authors and Affiliations

  1. National Lab of Superhard Materials, Jilin University, Changchun, 130023, P. R. China

    Y. M. Ma, T. Cui & G. T. Zou

  2. Laboratory of Excited State Processes, Chinese Academy of Sciences; Changchun Institute of Optics, Fine Mechanics and Physics, Chinese Academy of Sciences, Changchun, 130021, P. R. China

    Y. M. Ma

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  1. Y. M. Ma
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  2. T. Cui
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  3. G. T. Zou
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Ma, Y.M., Cui, T. & Zou, G.T. Temperature Effects on the Absorption Spectra of Li in Solid H2 Under High Pressure: A Path Integral Monte Carlo Study. Journal of Low Temperature Physics 124, 587–598 (2001). https://doi.org/10.1023/A:1012273929834

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