6533b7d6fe1ef96bd1265a1b
RESEARCH PRODUCT
Ab initio study of the F centers in CaF2: Calculations of the optical absorption, diffusion and binding energies
Eugene A. KotominEugene A. KotominA.v. PuchinaA.v. PuchinaA.v. PuchinaMichael ReichlingV.e PuchinV.e Puchinsubject
PseudopotentialChemistryAb initio quantum chemistry methodsBinding energyMaterials ChemistryAb initioGeneral ChemistryBoundary value problemActivation energyAtomic physicsCondensed Matter PhysicsThermal diffusivityDissociation (chemistry)description
Abstract The ground electronic state of the F center in CaF 2 crystal, its optical absorption energy, the activation energy of thermal diffusion and M 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.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 1998-05-01 | Solid State Communications |