Onehyphen;Electron Properties of Ammonia Computed from Nearhyphen;Hartreemdash;Fock Wavefunctions

摘要

Onehyphen;electron properties of ammonia are computed using a nearhyphen;Hartreemdash;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 NH3inversion motion are investigated. All computed properties are found to lie within 5percnt; of experimental values.