Dipole moment, magnetizability and nuclear shielding surfaces for the water molecule

Abstract

Dipole moment, magnetizability and oxygen and proton magnetic shielding surfaces have been calculated for the water molecule using a wavefunction of near Hartree-Fock quality. The dipole moment surface is almost exactly parallel to the CI surface of Rosenberg, Ermler and Shavitt which suggests that single-determinant wavefunctions give good estimates of dipole moment derivatives. Unlike the magnetizability surface which is rather flat, the oxygen and proton shielding surfaces show that these two properties vary greatly with the nuclear geometry. The surfaces are described in terms of Taylor expansions about equilibrium and coefficients are given out to terms quartic in curvilinear internal displacement coordinates.