Electron-Density Distributions in Hydride Molecules. The Ammonia Molecule

Abstract

An electron‐density distribution is determined for the ammonia molecule in its equilibrium configuration by requiring the distribution to exert forces on the nuclei equal and opposite to the nuclear forces of repulsion. The density distribution so obtained is compared with those determined by SCF calculations. All of the density functions are tested by comparing the calculated and observed values for the following molecular properties: (i) the forces on the nuclei, (ii) the dipole moment, (iii) the electric‐field gradient at the nitrogen nucleus, (iv) the diamagnetic susceptibility, and (v) the diamagnetic contribution to the nuclear shielding constant.