Abstract
Structural models are designed and spectral characteristics are computed for the monomer and dimer of the oxouranium dichloride (UOCl2) molecule based on ab initio calculations. The calculations were carried out in the LANL2DZ effective core potential approximation for the uranium atom and all-electron basis sets using DFT methods for oxygen and chlorine atoms (B3LYP/cc-pVDZ). A close-to-planar Y-shaped equilibrium configuration with Cs symmetry is obtained for the UOCl2 monomer. The formation of the dimer is accompanied by both significant changes in the structure of the monomeric fragments and the actual loss of their identities. The obtained spectral characteristics are analyzed and compared with experimental data. The adequacy of the proposed models and qualitative agreement between calculation and experiment are demonstrated.
Highlights
Oxouranium dichloride, UOCl2, is one of the products from reaction of UO2 with halogens
The LANL2DZ effective core potential (ECP) approximation [4] that replaces the 78 inner electrons was used for the U atom
DZ-basis sets that were specially developed for this ECP were used for the remaining U electrons
Summary
Oxouranium dichloride, UOCl2, is one of the products from reaction of UO2 with halogens. It is an intermediate link between uranyls and uranates. Its structure has not been determined like dioxouranium chloride UO2Cl, it has practical significance. It seemed interesting to use spectroscopic and quantumchemical methods to establish its structural features and to find analytical vibrational frequencies in order to identify this compound
Sign-in/Register to view highlights & summary Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a call
