Monte Carlo simulations of Na atoms in dynamically disordered Ar systems: Solid, liquid, and critical-point fluid Ar
✍ Scribed by Fajardo, Mario E.; Boatz, Jerry A.
- Publisher
- John Wiley and Sons
- Year
- 1997
- Tongue
- English
- Weight
- 296 KB
- Volume
- 18
- Category
- Article
- ISSN
- 0192-8651
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✦ Synopsis
We present the results of simulations of the structures and optical absorption spectra of Na atoms in solid and liquid Ar at its triple point, and in critical-point Ar fluid. The spectral simulations combine a classical Monte Carlo scheme for generating thermally accessible ground state configurations, along with a firstorder perturbation theory treatment of the interactions between the excited Ž 2 . w Na* 3p P atom and the surrounding Ar perturbers Boatz and Fajardo, J.
Ž .x Ž Chem. Phys., 101, 3472 1994 . These simulations predict a ''triplet'' i.e., three . peaks absorption lineshape for Na atoms in solid and liquid Ar at its triple point, and an asymmetrical, blue degraded absorption band for Na atoms in critical Ar fluid. We also note and discuss the similarities between the simulated NarAr lineshape and an experimental LirArrXe mixed host matrix spectrum, Žl.
and the similarities between the simulated spectrum of Na atoms in critical point Ar fluid, and an experimental LirH matrix absorption spectrum.