Abstract
Several isomers of bromine dioxide BrO 2, dibromine dioxide Br 2O 2 and bromine trioxide BrO 3 are studied in ab initio correlated calculations. Optimizations are performed at the UMP2/AREP/TZ(2df) level and the resulting equilibrium geometries analyzed discussing general features of the bonding in these compounds. The torsional barrier of the stable BrOOBr peroxide is also presented and the structural distortion accompanying the internal rotation is considered in relation to the nature of the bonding. Enthalpies of formation at 0 and 298.15 K are estimated via isodesmic reactions with CCSD(T)/AREP/TZ(2df) eneries at the UMP2 geometries previously determined.
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 callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
