Experimental and ab initio structure of BrNO2

Abstract The ν2 fundamental bands of different isotopomers of BrN02 (79Br15N16O2, 81Br15N16O2, 79Br14N18O2, and 79Br14N16O18O) located around 13 µm were recorded using highresolution Fourier transform infrared spectrometry. More than 8000 lines of all these isotopomers were reproduced using a Watson-type A-reduced Hamiltonian with a rootmean-square deviation of better than 7×10−4 cm−1 for the four isotopomers. Rotational and centrifugal distortion constants for the ν2=1 states as well as for the vibrational ground states of these isotopomers were determined. For the first time, an analysis of the ground-state rotational constants obtained in this study combined with the constants obtained in our previous work on the ν2 bands of 79Br14N16O2, and 81Br14N16O2, has allowed us to calculate the rm, structure of nitryl bromide. The structural parameters obtained were rm(Br–N)=2.0118(l6) A, rm(N–O)=l.l956(12) A and α(O–N–O)=131.02(12)A. A new ab initio structure of nitryl bromide calculated at the CCSD(T)/SDBaug-...