Am. Aicken et al., Effect of proton motion on molecular properties in the BrH center dot center dot center dot NH3 complex, MOLEC PHYS, 97(1-2), 1999, pp. 167-176
The nuclear magnetic shielding, electric dipole moment and electric field g
radient at the nuclei were studied by ab initio computations as a function
of the one-dimensional proton transfer coordinate in BrH ... NH3. The prope
rties are vibrationally averaged along this reaction coordinate for BrH ...
NH3 and BrD ... NH3. The effect of a matrix has been approximated, as in p
revious calculations, by surrounding BrH ... NH3 with three argon atoms.