Calculation of electric field gradients, electric fields, diamagnetic shieldings, dipole moment, second moment, and diamagnetic susceptibility of BH3NH3

The electric field gradient tensors at each of the four distinct nuclei of BH3NH3 have been calculated from ab initio LCAO MO SCF wavefunctions constructed from a minimal basis set of STOs. In total 22 geometries have been examined of which 11 were eclipsed and 11 were staggered. From the equilibrium geometry the B–N bond length was expanded by 0.1 and 0.2 bohr, the B–H and N–H bond lengths were expanded and contracted by 0.1 bohr, and the ∠BNH and ∠HBN bond angles were increased and decreased by 5°. The values of 0.249 a.u. at HB, 0.387 a.u. at HN, 0.194 a.u. at B, and −0.765 a.u. at N have been calculated for the largest component of the electric field gradient tensor in the principal axis representation. The electric field, the diamagnetic shielding, the dipole moment, second moment tensor, and the diamagnetic susceptibility have been calculated as well.