Ab initio study of the ground state properties of molecular oxygen

Abstract

The electric and magnetic properties of the ground state of oxygen molecule are calculated by multiconfiguration self-consisted field (MCSCF) method and compared with experimental data: the quadrupole moment, polarizability, the 17 O nuclear quadrupole coupling constant, magnetizability tensor, nuclear spin–rotation coupling constant and rotational g factor. The last two constants are calculated for all possible isotope modifications. The rotational, ESR and NMR spectra are discussed. Fermi-contact hyperfine coupling parameter is additionally estimated by different methods. The NMR chemical shielding tensor for 17 O 16 O species at high temperature limit (without electron spin contribution) is predicted. Potential energy curves for 10 excited bound states and the internuclear distance dependence of the studied properties are also presented.