Eac. Lucken, A THEORETICAL-STUDY OF THE VIBRATIONAL DEPENDENCE OF THE NUCLEAR-QUADRUPOLE COUPLING-CONSTANTS OF SOME DIATOMIC-MOLECULES, Zeitschrift fur Naturforschung. A, A journal of physical sciences, 49(1-2), 1994, pp. 133-136
The nuclear quadrupole coupling constant was calculated as a function
of inter nuclear distance for nine quadrupolar nuclei in eight diatomi
c molecules by the STO 321G method. From the value of the field-gradie
nt and its first and second derivatives the vibrational dependence of
the coupling constants were calculated and shown to compare satisfacto
rily with experiment. The behaviour of the field-gradient as a functio
n of inter nuclear distance can in most cases be rationalized in terms
of the field-gradient that will arise for the infinitely separated at
oms.