Electronic states of the CuF molecule. II. Nature of the observed states

Abstract

For pt.I see ibid., vol.15, p.3801 (1982). Following ab initio calculations, a model has been developed that accounts for all the observed excited states of the CuF molecule and assigns them to a single structure: Cu⁺(3d⁹4s)F^-(2p⁶). Thus the A complex is interpreted as components Omega =0(e) and Omega =1(e and f) of the ³ Pi state of this structure while the D state is shown to be the Omega =1 component of the ³ Delta state. It follows that the CuF bands arise from 3d to 4s transitions forbidden in the atomic limit. Deperturbation of the electronic term values with respect to spin-orbit interaction has been carried out assuming pure precession and some restrictions on the parameters. From this it has been possible to predict fairly accurately the location of the components which have not yet been observed.