Ab initio mo calculation of nuclear quadrupole coupling constant of 2H and 17O nuclei in water molecule

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A large number of ab initio LCAO MO calculations have been done using Cartesian Gaussian functions of mainly double zeta (DZ) quality. The effect of the augmentation of the DZ basis with polarization function (DZ+Pf), with bond centred functions (DZ+Bf) and with polarization plus bond centred functions (DZ+Bf+Pf) have been studied for quadrupole coupling constants of 2H and 17O nuclei. The variations of nuclear quadrupole coupling with exponent of s and p type bond centred functions were also studied. It is found that the augmentation by s and p bond function with exponent s (1.0) and p (1.2) gives values of 2H and 17O quadrupole coupling constants very close to the experimental ones.