Infrared Activity of Atom-Doped Solid Hydrogen
Final performance rept. 1 Dec 2000-31 May 2004
TENNESSEE UNIV KNOXVILLE DEPT OF CHEMISTRY
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A theoretical framework was developed for predicting the line shape and integrated intensities of dopant-induced features in the infrared absorption spectrum of solid molecular hydrogen matrices containing S-state atomic impurities, such as alkali metal atoms or rare gas atoms. Path integral Monte Carlo simulations of Ar-doped, Kr-doped, and Xe-doped solid molecular hydrogen were performed in order to provide testable quantitative predictions of the line shapes of dopant-induced features in these systems infrared absorption spectra. The interaction-induced dipole moment of the Ar-H2 van der Waals dimer was computed using ab initio quantum chemical methods in order to provide input for future calculations of the integrated intensity of Ar-induced absorption features in Ar-doped solid hydrogen matrices.
- Atomic and Molecular Physics and Spectroscopy
- Solid State Physics