Quantum mechanical cluster calculations of critical scintillationprocesses

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This paper describes the use of commercial quantum chemistrycodes to simu-late several critical scintillation processes. The crystalis modeled as a cluster of typically 50 atoms embedded in an array oftypically 5,000 point charges designed to reproduce the electrostaticfield of the infinite crystal. The Schrodinger equation is solved for theground, ionized, and excited states of the system to determine the energyand electron wavefunction. Computational methods for the followingcritical processes are described: (1) the formation and diffusion ofrelaxed holes, (2) the formation of excitons, (3) the trapping ofelectrons and holes by activator atoms, (4) the excitation of activatoratoms, and (5) thermal quenching. ... continued below

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Derenzo, Stephen E.; Klintenberg, Mattias K. & Weber, Marvin J. February 22, 2000.

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Description

This paper describes the use of commercial quantum chemistrycodes to simu-late several critical scintillation processes. The crystalis modeled as a cluster of typically 50 atoms embedded in an array oftypically 5,000 point charges designed to reproduce the electrostaticfield of the infinite crystal. The Schrodinger equation is solved for theground, ionized, and excited states of the system to determine the energyand electron wavefunction. Computational methods for the followingcritical processes are described: (1) the formation and diffusion ofrelaxed holes, (2) the formation of excitons, (3) the trapping ofelectrons and holes by activator atoms, (4) the excitation of activatoratoms, and (5) thermal quenching. Examples include hole diffusion in CsI,the exciton in CsI, the excited state of CsI:Tl, the energy barrier forthe diffusion of relaxed holes in CaF2 and PbF2, and prompt hole trappingby activator atoms in CaF2:Eu and CdS:Te leading to an ultra-fast (<50ps) scintillation risetime.

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  • The Fifth International Conference on InorganicScintillators and Their Applications, Moscow, August 16-20,1999

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  • Report No.: LBNL--48087
  • Grant Number: DE-AC02-05CH11231
  • Office of Scientific & Technical Information Report Number: 908483
  • Archival Resource Key: ark:/67531/metadc882551

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  • February 22, 2000

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  • Sept. 22, 2016, 2:13 a.m.

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  • Sept. 30, 2016, 12:40 p.m.

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Derenzo, Stephen E.; Klintenberg, Mattias K. & Weber, Marvin J. Quantum mechanical cluster calculations of critical scintillationprocesses, article, February 22, 2000; (digital.library.unt.edu/ark:/67531/metadc882551/: accessed August 21, 2017), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.