Journal of Chemical Physics, Vol.106, No.14, 5894-5903, 1997
A Matrix-Isolation FT-Ir and Quasi-Relativistic Density-Functional Theory Investigation of the Reaction-Products of Laser-Ablated Uranium Atoms with No, NO2 and N2O
The reaction products of laser-ablated uranium atoms with nitrogen oxide reagent gases were trapped in excess argon at 6-7 K. Infrared spectra of the resulting matrices revealed the presence of several new product species. Major bands at 983.6 and 818.9 cm(-1) in the infrared spectra of the reaction products of U atoms with (NO)-N-14-O-16 are due to the U-N and U-O stretching vibrations, respectively, of the linear NUO molecule. Weaker absorptions at 845.9 cm(-1) and 718.3 cm(-1) in similar experiments are indicative of a "T" shaped NUO2 species. A weaker 1017.0 cm(-1) band provides evidence for the cation/anion pair [NUO](+)[NO](-). Several possible products of the reaction of uranium atoms with nitrogen oxides have been further characterized by quasirelativistic density functional calculations.
Keywords:INFRARED-SPECTRA;MOLECULAR-OXYGEN;SOLID ARGON;APPROXIMATION;IONIZATION;NITROGEN;URANYL;ENERGY;UO22+;UO3