On the relationship between deuteron quadrupole coupling constants and force constants in diatomic hybrides

Deuterium NMR in Solids

“…3 For this reason we shall concentrate on axially symmetric interactions to develop the equations for the powder lineshapes. We shall see that an axially symmetric lineshape for a static or slowly reorienting moiety can become axially asymmetric in the presence of more rapid molecular motion.…”

“…To a first approximation, the electronic charge distribution of the 2 H atom is spherically symmetric. 3 This results in a well-defined axially symmetric electric field gradient tensor with the principal axis along the C-2 H bond.…”

Sub-Doppler millimetre-wave spectroscopy of DBS and HBS: accurate values of nuclear electric and magnetic hyperfine structure constants

“…The nearly complete cancellation of extra-terms produces the approximate equality f D E eq D , which is approximately satisfied by a number of diatomic hydrides for which normally one observes eq D /f D E 0.8. 34 The same relationship holds satisfactorily also for polyatomic molecules, 35 because the deuterium quadrupole coupling is mainly produced by the electrons involved in the X-D bond and the resulting field gradient is nearly cylindrically symmetric, thus a behaviour similar to that observed for diatomic molecules can be expected.…”