โ Scribed by Robert G. Hayes
No coin nor oath required. For personal study only.
The hyperfine parameters of nitrogen dioxide (NO 2 ) 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 17 O hyperfine tensor, which has approximate axial symmetry. All the calculations agree that the unique axis of this tensor makes an angle near 7.7 ยฐwith 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 ยฐbetween the unique axis of the 17 O hyperfine tensor and the NO direction. The bonding implications of the result are discussed briefly.
๐ SIMILAR VOLUMES
Precise frequencies for the 1 11 -2 02 transition of 33 SO 2 and SO 17 O in natural isotopic abundance have been obtained near 12 GHz by microwave Fourier transform spectroscopy in order to yield improved hyperfine constants. Nuclear spin-rotation coupling constants have been determined experimental
H and "0 quadrupolar splitlmgs of waler in a lyolropic mesophase were found to render ralios widely diNerent Irom all previous observations. These new results corroborate the interprelalion or Halle and WennersLrom on Ihe determinaCon of the onentalional probability disrnburion of water in heterogen