부산대학교 도서관

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.