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Monte Carlo simulations of Na atoms in dynamically disordered Ar systems: Solid, liquid, and critical‐point fluid Ar
Author(s) -
Fajardo Mario E.,
Boatz Jerry A.
Publication year - 1997
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/(sici)1096-987x(199702)18:3<381::aid-jcc8>3.0.co;2-q
Subject(s) - excited state , monte carlo method , critical point (mathematics) , triple point , absorption spectroscopy , atomic physics , absorption (acoustics) , chemistry , perturbation theory (quantum mechanics) , atom (system on chip) , spectral line , perturbation (astronomy) , physics , molecular physics , thermodynamics , quantum mechanics , optics , mathematical analysis , statistics , mathematics , computer science , embedded system
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 first‐order perturbation theory treatment of the interactions between the excited Na * (3p 2 P) atom and the surrounding Ar perturbers [Boatz and Fajardo, J. 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 Na/Ar (1) lineshape and an experimental Li/Ar/Xe mixed host matrix spectrum, and the similarities between the simulated spectrum of Na atoms in critical point Ar fluid, and an experimental Li/H 2 matrix absorption spectrum. © 1997 by John Wiley & Sons, Inc.