Refined quantum chemical calculations of deuterium quadrupole coupling constants and their contribution to the resolution of experimental ambiguities

Previously, a special basis set for the ab initio SCF calculation of deuterium quadrupole coupling constants was developed. Here it was applied to the acetylenes DCCH, DCCCH₃, DCCCl, DCCF, and DCCCN to resolve an experimental ambiguity. The calculated values are consistently larger than the experimental values by about 10 kHz but are otherwise in good agreement, except for the case of a beam maser measurement for DCCCH₃ which should be checked.