Abstract
Geometries, vibrational frequencies, heats of formation and other properties of the most stable C 3v structure of bromine trioxide in the gas phase have been investigated by means of ab initio calculations. The first electronic excited state and the inversion of BrO 3 through a transition D 3h structure have been studied as well. Equilibrium geometries and relative energies for other isomers of stoichiometry BrO 3 have been determined. At the highest level of theory used, AREP/CCSD(T)/TZ(2df), the heat of formation for C 3v BrO 3(g) is estimated to be 69.0±6.5 kcal mol −1 at 0 K.
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.
