Quantum-mechanical treatment of molecules. Part 3.—Prediction of electronic states of NF by a comparative study of the electronic states of N2, CO, O2 and NF molecules

Abstract

The ground, ionized and excited states of the NF molecule have been computed at a number of internuclear distances R to determine their stability, equilibrium distances R_e, ionization and excitation energies. In these calculations all the atomic and molecular integrals have been computed correct to six decimal places. The configurations of the different states of NF have been derived from the configurations of the corresponding states of the isoelectronic O₂ molecules. The percentage accuracy of the computations of the states of NF has been estimated by carrying out similar calculations on the different states of the N₂, CO and O₂ molecules.