Studies on the electronic structure and chemical bond of urea-nitrate

It is well known that urea–nitrate (UN) is a white solid complex prepared by urea with nitric acid, which is thus usually written as U⋅HNO3, (U––urea). Now it has widely been applied to fertilizer manufacture, chemical washing, petroleum opening, and other fields in industry because of its solubility in water into the original materials, i.e., urea and nitric acid. Up to now little is known about the electronic structure and chemical bond of UN. Therefore in this study the electronic structure of UN has been calculated by the SCC-DV-Xα method and its infrared and ultraviolet absorption bands and XPS binding energy have been investigated. On the basis of these, the chemical bond of UN has been discussed and a chemical formula for UN, [UH]+NO3−, to be named uronium nitrate, is proposed.