Actinyl nitrates dihydrates

Electronic structures and chemical bonding of actinyl nitrates dihydrates... 

Electronic Structures and Chemical Bonding of Actinyl Nitrates Dihydrates... 

Figure 2 shows the valence energy level structures for the actinyl nitrate dihydrates obtained from the relativistic DV-DFS method. The highest occupied molecular orbitals (HOMO) are shown connected with broken lines as are the lowest unoccupied molecular orbitals (LUMO). These energy level... 

Fig 5. Bond overlap population plots for U-OH, Np-OH, and Pu-OH, of actinyl nitrate dihydrate, rigid curve U, broken curve Np and dotted curve Pu. 

The aim of the present work is to perform a detailed theoretical study of the electronic structures of actinyl nitrates. Relativistic effects are remarkable in the electronic structure and chemical bonding of heavy atoms such as actinide elements[6j. In our previous study, we applied the relativistic discrete variational Dirac-Fock-Slater(DV-DFS) method to study of the electronic structure of uranyl nitrate dihydrate[7]. The accuracy of the DV-DFS method was demonstrate by its ability to reproduce the uranyl nitrate dihydrate experimental X-ray photoelectron spectrum. 

---