PII: SOO38-1098(98)00027-l AB ZNZTIO STUDY OF THE F CENTERS IN CaF*: CALCULATIONS OF THE OPTICAL ABSORPTION, DIFFUSION AND BINDING ENERGIES

A. V. Puchina
V. E. Puchin
B. D E. A. Kotomin’*b
M. Reichlingb

Publication date

January 1997

Abstract

The ground electronic state of the F center in CaF2 crystal, its optical absorption energy, the activation energy of thermal diffusion and A4 center dissociation to pair of F centers are calculated using the Hartree-Fock embedded molecular cluster method. Different pseudopotentials, basis sets, boundary conditions and two computer codes, EMBED96 and Gaussian94, are employed and their results compared. 0 1998 Elsevier Science Ltd. Al

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PII: SOO38-1098(98)00027-l AB ZNZTIO STUDY OF THE F CENTERS IN CaF*: CALCULATIONS OF THE OPTICAL ABSORPTION, DIFFUSION AND BINDING ENERGIES

Abstract

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PII: SOO38-1098(98)00027-l AB ZNZTIO STUDY OF THE F CENTERS IN CaF*: CALCULATIONS OF THE OPTICAL ABSORPTION, DIFFUSION AND BINDING ENERGIES

Abstract

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