Calculation of Zero Field Splitting in NH. I. One-Center Minimal Basis and Atomic Orbital Representations of the Ground State

The zero field splitting parameter D is calculated for the ground state of NH (3Σg—) using a variety of single Slater-type atomic orbitals and atomic SCF functions for nitrogen. A minimal basis (five basis functions) one-center expansion SCF calculation has been performed for 3Σg— NH. The resulting molecular orbitals produce D=1.6279 cm−1. Spin—orbit contributions to D are estimated and found to be small.