EXPERIMENTAL AND AB-INITIO STRUCTURE OF $BrNO_{2}$

The $\nu_{2}$ fundamental bands of different isotopomers of $BrNO_{2}$ ($^{79}Br^{15}N^{16}O_{2}, {^{81}}Br^{15}N^{16}O_{2}, {^{79}}Br^{14}N^{18}O_{2}$, and ${^{79}}Br^{14}N^{16}O^{18}O$) located around $13 \mu$m, were recorded using high-resolution Fourier-transform infrared spectroscopy. More than 8000 lines of all these isotopomers were reproduced using a Watson-type A-reduced Hamiltonian with a root-mean-square deviation of better than $7 \times 10^{-4} cm^{-1}$, for the four isotopomers. Rotational and centrifugal distortion constants for the $v_{2} = 1$ states as well as for the vibrational ground states of these isotopomers have been 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 $\nu_{2}$ bands of $^{79}Br^{14}N^{16}O_{2}$ and $^{81}Br^{14}N^{16}O_{2}^{a}$, allow us to calculate the $r_{m}$-structure of nitryl bromide. A new ab-initio structure of nitryl bromide calculated at the CCSD(T)/SDB-aug-cc-pVQZ level of theory is presented and found in fair agreement with the experimental structure.

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$^{a}$F. Kwabia Tchana, J. Orphal, I. Kleiner, B. Redlich, R. Mbiake and O. Bouba, J. Mol. Spectrosc., 216, 2, 292-296 (2002).
Author Institution: CNRS, Laboratoire de Photophysique Mol\'{e}culaire; Fachbereich Chemie, Universit\""{a}t Ulm; Fachbereich C-Anorganische Chemie, Bergische Universit\""{a}t; Facult\'{e} des Sciences, Universit\'{e} de Ngaound\'{e}r\'{e}; Laboratoire de Physique des Lasers, Atomes et Mol\'{e}cules UMR CNRS 8523, Universit\'{e} de Lille 1; FOM Institute for Plasma Physics, Atomes et Mol\'{e}cules UMR CNRS 8523, Universit\'{e} de Lille 1

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http://hdl.handle.net/1811/21146

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Abstracts of OSU International Symposium on Molecular Spectroscopy 2000-2009

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