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Ab initio electronic structure calculations have been used to determine spectroscopic constants and bonding features of the best stable triangular and linear conformations of Li 2 F. Bonding populations show that the ionic valence bond structure F − Li 2+ is responsible for the ground state X2A1 and the first excited state 12Σ+u. The electronic spectrum of Li 2 F has been predicted by MRD–CI calculations. The strongest band corresponding to the first excitation of 12B2–X2A1 centers at 1.2361 eV. Broadside dissociation behavior of Li 2 F has been investigated by combining CASSCF and VBSCF calculations. A nonadiabatic electron transfer process during the broadside dissociation process was predicted to take place at the Li–F distance of 3.7 Å.