Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 135, Issue 17, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.3655467
Keywords
grain boundaries; lithium; luminescence; potassium; pseudopotential methods; sodium; spectral line shift; visible spectra
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We present a theoretical investigation of visible absorption and related luminescence of alkali atoms (Li, Na, and K) embedded in Ar matrix. We used a model based on core polarization pseudopotentials, which allows us to determine accurately the gas-to-matrix shifts of various trapping sites. The remarkable agreement between our calculated results and the experimental spectra recorded by several authors allows us to establish a clear assignment of the observed spectra, which are made of contributions from crystalline sites on the one hand, and of grain boundary sites on the other hand. Our study reveals remarkably large Stokes shifts, up to 9000 cm(-1), which could be observed experimentally to identify definitely the trapping sites. (C) 2011 American Institute of Physics. [doi:10.1063/1.3655467]
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