Abstract
The hyperfine parameters of nitrogen dioxide (NO2) were calculated using the unrestricted Hartree–Fock method and also a hybrid Hartree–Fock–density functional method. Of special interest was the orientation of the principal axes of the 17O hyperfine tensor, which has approximate axial symmetry. All the calculations agree that the unique axis of this tensor makes an angle near 7.7° with the figure axis of the molecule. This agrees well with experimental observations. The angle between the unique axis and the NO bond direction is calculated to be 59.5°. Earlier workers assumed an incorrect sign for the angle between the unique axis and the figure axis of the molecule and reported an angle of 75.4° between the unique axis of the 17O hyperfine tensor and the NO direction. The bonding implications of the result are discussed briefly. Copyright © 1999 John Wiley & Sons, Ltd.
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