Electric and magnetic properties of the BrCl molecule

Self-consistent-field calculations on BrCl in a basis of 212 uncontracted Gaussian functions reproduce the measured dipole moment, nuclear quadrupole and spin—rotation coupling constants to within a few percent. The calculated mean polarisability of 36.8 au is 7% smaller than the average of the measured values for Br2 and Cl2. Combination of the calculated diamagnetic nuclear shielding with the measured spin—rotation constant gives a value of 1627 ppm for the total shielding at bromine in BrCl.