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dc.creatorNemukhin, A. V.en_US
dc.creatorGrigorenko, B. L.en_US
dc.creatorSergeev, G. B.en_US
dc.date.accessioned2006-06-15T15:25:58Z
dc.date.available2006-06-15T15:25:58Z
dc.date.issued1994en_US
dc.identifier1994-TG-14en_US
dc.identifier.urihttp://hdl.handle.net/1811/13303
dc.description1. M. Hofmann. S. Leutwyler, and W. Schulze. Chem. Phys. 40, 145 (1979)en_US
dc.descriptionAuthor Institution: Department of Chemistry, Moscow State University Moscow 119899en_US
dc.description.abstractA model has been developed to estimate inert matrix effects on spectral properties of matrix-isolated species. The approach is based on the one-electron approximation within the LCAO scheme. Conventional Hartree-Fock operator of the trapped molecule is modified by an external field created by matrix atoms. Temporary positions of all atomic centers are found with the molecular dynamic simulations carried out for particular conditions. Effective potentials from matrix atoms are constructed with the help of the density functional theory. The model has been tested for the $Na_{2}$, $Kr_{62}$ system and parameters have been obtained to reproduce the known experimental $findings^{1}$, namely, the blue shift for the B-X and the red shift for the A-X transitions in $Na_{2}$ in krypton matrices at 4K compared to gas phase spectra.en_US
dc.format.extent111078 bytes
dc.format.mimetypeimage/jpeg
dc.language.isoEnglishen_US
dc.publisherOhio State Universityen_US
dc.titleSIMULATIONS OF KRYPTON MATRIX EFFECTS ON THE ELECTRONIC SPECTRUM OF $Na_{2}$.en_US
dc.typearticleen_US


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