Dissociation Energies, Enthalpies of Formation, Ionization Potentials, and Dipole Moments of NS and NS+

A dissociation energy of 4.8 ± 0.25 eV at 0°K has been deduced for NS(2Π) from spectroscopic data in the literature; the corresponding value for ΔHf0°(NS) is 2.91 ± 0.26 eV. Recent experimental results for ΔHf°(NSF) from this Laboratory indicate ΔHf0°(NS+, 1Σ+) = 12.76 ± 0.10 eV, from which the ionization potential of NS, 9.85 ± 0.28 eV, is obtained. Hartree–Fock–Roothaan ab initio calculations for NS and NS+ yielded, respectively, first ionization potentials of 9.75 and 24.3 eV, dipole moments of 1.732 and 3.893 D, and, for D0° (NS), an approximate value of 5.2 eV.