Journal of Chemical Physics, Vol.109, No.2, 525-530, 1998
Ab initio investigation of the atmospheric molecule bromine nitrate: Equilibrium structure, vibrational spectrum, and heat of formation
The equilibrium structure, dipole moment, harmonic vibrational frequencies, and infrared intensities of BrONO2 are determined using the CCSD(T) (singles and doubles coupled-cluster theory plus a perturbational estimate of the effects of connected triple excitations) electronic structure method in conjunction with a TZ2P (triple zeta double polarized) basis set. The heat of formation of BrONO2 is predicted (10.1 kcal/mol at 298.15 K) using isodesmic reactions involving ClONO2, HONO2, HOBr, H2O, and HOCl. In addition, we draw attention to the importance of the reaction of O-3 With BrONO2 in relation to ozone layer depletion and stratospheric reservoirs of bromine.