Puchin, V.E.; Zapol, B.P.
International Centre for Theoretical Physics, Trieste (Italy)1990
International Centre for Theoretical Physics, Trieste (Italy)1990
AbstractAbstract
[en] The authors try to solve the following problems: provided that variation freedom is not restricted and intragroup correlation is taken into account in a given approximation, is it possible to develop for group functions any analogue of the well known (in the case of orbitals) Adams-Gilbert-Kunz method that could give one a possibility to go from delocalized group functions to localized ones seeking for minimization of the intergroup correlation? 20 refs, 1 tab
Source
Nov 1990; 15 p
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Report
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Puchina, A.V.; Puchin, V.E.; Kotomin, E.A.; Reichling, M.
International Centre for Theoretical Physics, Trieste (Italy)1997
International Centre for Theoretical Physics, Trieste (Italy)1997
AbstractAbstract
[en] The ground electronic state of the F center in CaF2 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. (author). 13 refs, 1 fig., 2 tabs
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Aug 1997; 8 p
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Report
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Numerical Data
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ALKALINE EARTH METAL COMPOUNDS, CALCIUM COMPOUNDS, CALCIUM HALIDES, CALCULATION METHODS, COLOR CENTERS, COMPUTER CODES, CRYSTAL DEFECTS, CRYSTAL STRUCTURE, DATA, DIFFUSION, ENERGY, ENERGY LEVELS, FLUORIDES, FLUORINE COMPOUNDS, HALIDES, HALOGEN COMPOUNDS, INFORMATION, OPTICAL PROPERTIES, PHYSICAL PROPERTIES, POINT DEFECTS, VACANCIES
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