Accurate ab initio study of the energetics of phosphorus nitride: Heat of formation, ionization potential, and electron affinity

Abstract

High level ab initio electronic structure calculations at the coupled cluster CCSD(T) level with augmented correlation-consistent basis sets extrapolated to the complete basis set limit have been performed on PN, PN+, and PN−. The geometries were optimized up through the aug-cc-pV5Z level and vibrational frequencies were calculated with the aug-cc-pVQZ basis set. The heat of formation of PN at 0 K is predicted to be 43.7±0.9 kcal/mol and is within the error limits of the revised experimental value at 41.2±3.6 kcal/mol. The calculated adiabatic ionization potential is 11.90±0.05 eV as compared to the experimental value of 11.88±0.01 eV and the calculated adiabatic electron affinity is 0.126±0.01 eV as compared to the experimental value of 0.32±0.20 eV.