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Many-body potentials of an open shell atom: Spectroscopy of spin-orbit transitions of iodine in crystalline Xe and Kr
 

Summary: Many-body potentials of an open shell atom: Spectroscopy of spin-orbit
transitions of iodine in crystalline Xe and Kr
W. G. Lawrencea) and V. A. Apkarian
Department of Chemistry, Institute of Sulfate and Interface Science, University of California, Irvine,
California 92717
(Received 3 November 1993; accepted 14 April 1994)
Temperature dependent emission spectra of spin excited iodine in crystalline Xe and Kr are
presented and analyzed in terms of nonadditive anisotropic pair interactions. In the octahedral trap
site, the atomic 2P states split into E,,, and Gsj2 groups of the double valued representation. The
fourfold degenerate G,,, state is subject to strong Jahn-Teller instability and further splits by
coupling to phonons mto E,,, and E,,, Kramers pairs. Accordingly, the observed emission spectra
are composed of two bands: 2E,,2-`1E1,2 and 2EI12+ESj2 transitions. Two pairs of bands are
observed each in Xe and Kr. The long-lived pairs (at 15 K, 7=250 F and 930 w in Xe and Kr,
respectively) are assigned to the isolated atom, while a short lived pair of bands (at 15 K, 7<1 p.s
in Xe, and r=2.2 p in Kr) are assigned to I atoms trapped as nearest neighbor to a localized charge,
identified as (HRg)+. The isolated atom spectra are simulated by Monte Carlo methods which
assume classical statistics in the heavy atom coordinates, and adiabatic following of the electronic
coordinate. Angle dependent, gas phase pair interactions are used as a starting point. Minor
modifications to the pair interactions, and a temperature dependent spin-orbit splitting constant,
adequately reproduce the experimental spectra. Many-body contributions to the effective pair

  

Source: Apkarian, V. Ara - Department of Chemistry, University of California, Irvine

 

Collections: Chemistry