X-ray spectral studies of the electronic structure of uranyl fluorite UO2F2

This work interpreted the fine X-ray photoelectron spectral structure of the low binding energy electrons (0-40 eV) and X-ray O4,5(U) emission spectral structure from UO2F2 taking into account the relativistic X? discrete variation (RX?-DV) calculation for the [(UO2)F6]4?(D6h) cluster reflecting an uranium close environment in UO2F2. The U5f electrons were shown to participate directly in the chemical bond formation. The U6p electrons were shown to participate not only information of the inner valence molecular orbitals, but also information of the outer valence molecular orbitals. The inner valence molecular orbitals sequence order in the binding energy range 12-40 eV was established. It is important for development of the technique of interatomic distance determination in the axial direction and equatorial plane of uranyl compounds on the X-ray photoelectron spectral basis. U radu se razmatra fina struktura rendgenskog fotoelektronskog spektra slabo vezanih elektrona (0-40 eV) i struktura rendgenskog O4,5(U) emisionog spektra iz UO2F2. Koriscen je relativisticki X? diskretni varijacioni postupak za proracun [(UO2)F6]4?(D6h) klastera koji odrazava neposrednu okolinu uranijuma u UO2F2. Pokazano je da U5f elektroni neposredno ucestvuju u obrazovanju hemijske veze. Takodje je pokazano da U6p elektroni ucestvuju u Obrazovanju ne samo unutrasnjih, vec i spoljasnjih valentnih molekulskih orbitala. Utvrdjen je sekvencijalni poredak unutrasnjih valentnih molekulskih orbitala u podrucju energija veze od 12-40 eV. Ovo je od znacaja za razvoj postupka odredjivanja medjuatomskih rastojanja uranijumskih jedinjenja u aksijalnom pravcu i ekvatorijalnoj ravni, zasnovanog na rendgenskoj fotoelektronskoj spektroskopiji.