SCF–MO calculations of some molecular properties of the isoelectronic series FCl, HOCl, NH2Cl and CH3Cl

Abstract

Non-empirical calculations of the electric dipole moments and nuclear quadrupole coupling constants of the isoelectronic series of molecules FCl, HOCl, NH₂Cl and CH₃Cl have been made and compared with the experimental results obtained using microwave spectroscopy. The trends in the electrical properties in the series of molecules have been interpreted using a localised molecular orbital picture. The application of the Townes-Dailey theory to the nuclear quadrupole coupling constants in these molecules is discussed. The barrier to the inversion of the amine group in monochloroamine has been calculated and the origin of the barrier is discussed.