On the Fluorine Molecule. Part I. The Pilot Calculation

摘要

The energy levels of the fluorine molecules F2are calculated by ASMO method. First and second quantum orbitals and configurations therefrom are all taken into account, resulting inD0=1.99 ev andRe=1.41 A. Vertical excitation energies of1Sgr;g+mdash;1Pgr;uand1Sgr;g+mdash;3Pgr;gare 5.21 ev and 3.93 ev, respectively. The importance of the configurations and of the innerhyphen;shell electrons to the ground state is discussed. Finally, the ionicities of the states are evaluated.