One-Electron Properties of Ammonia Computed from Near-Hartree—Fock Wavefunctions

Abstract

One‐electron properties of ammonia are computed using a near‐Hartree—Fock basis set of Slater orbitals. The properties considered include diamagnetic shielding and susceptibility constants, dipole moment, and nuclear quadrupole coupling constants. The basis set dependence of these properties and the effects of vibrational distortions due to the NH₃ inversion motion are investigated. All computed properties are found to lie within 5% of experimental values.