Geometric dependence of some one electron properties of water

Abstract

LCAO–MO–SCF wavefunctions have been generated for the water molecule using a basis set of atomic SCF orbitals. The bond angle has been varied between 98° and 118°, and bond lengths of 1.70 a.u., 1.8111 a.u. and 1.90 a.u. have been used. For each of these geometries, the energy of the water molecule has been calculated together with the following one-electron properties: (1) the deuteron quadrupole coupling tensor, (2) the oxygen (¹⁷O) quadrupole coupling tensor, (3) the electric field at the proton, (4) the electric field at the oxygen nucleus, (5) the diamagnetic shielding at the proton, (6) the diamagnetic shielding at the oxygen nucleus, (7) the molecular electric dipole moment, (8) the electric second moment tensor and the (9) the diamagnetic susceptibility (Langevin term). In most cases, the results compare favourably with the near Hartree–Fock values.