Electronic Structure of Simple Homonuclear Diatomic Molecules II. Lithium Molecule

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Based on LCAO MO CI method, the wave functions of Li2 in the ground state 1Σg+ and three lower excited states 3Σu+, 1Σu+, and 1Πu are calculated non-empirically. Calculation is performed at internuclear distances of 4.5, 5.0 and 5.5 a.u. by use of 1s, 2s, and 2p atomic orbitals of Stater type. Further, for the ground state, various approximations are investigated. Among other results, it is to be noted that HL method gives a lower total energy than MO method, and that in CI wave function a configuration corresponding to π-bond appears with an unexpectedly large coefficient. By using these wave functions depth of adiabatic potentials, dissociation energy, and vertical excitation energies are calculated and compared with the observed values. Further, molecular quadrupole moment, gradient of the electric field at each nucleus, and oscillator strengths are calculated. It is found that, in general, CI improves appreciably the values of these quantities calculated by the single configuration. Some of our wave functions are analysed by the population analysis method developed by Mulliken. Finally, we have examined to what extent the virial theorem is satisfied by the present wave functions and the reason for the disagreement is discussed.

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