Abstract
Nuclear quadrupole coupling constants (nqcc) of 2H, 7Li and 35Cl in ionic LiCl and polar HCl are calculated at ab initio level, employing contracted Gaussian basis sets augmented with bond functions (BF) and BF + negative ion function. Results obtained with polarisation function (PF) along with BF are also reported and compared with other calculated values. It is found that the quadrupole coupling obtained with basis sets employing BF are in fair agreement with experiment. The negative ion function on the other hand, is found to be necessary on Cl atom in both LiCl and HCl.
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