The allene dication: calculated and measured singlet-electronic-state energies

Abstract

Vertical double-ionization energies of the allene molecule to singlet electronic states of the dication have been measured by double-charge-transfer spectroscopy, and are in excellent agreement with values predicated using a semi-empirical MSXα-based method. The present data, when combined with those of a previous investigation in which energies to triplet states were determined, provide comprehensive electronic-state information for the allene dication in a range up to ca. 12 eV above that for the triplet ground state.