Electronic structure and chemical bond in UO2(NO3)2·2H2O complex

In the framework of relativistic method of discrete variation calculations of molecular orbital energies are made and characteristics of charge density distribution of UO2(NO3)2·2H2O complex are determined. The data are compared with the results of nonrelativistic calculations of the same complex. It is found that uranyl-NO3 and uranyl-H2O chemical binding is realized at the expense of U5f- and U6d-orbital interaction with O2p-shells. It is detected that uranyl bonds with NO3 and H2O are comparable