,Ab initio calculation on the analytic potential energy functions for the state a3∑u+ and the state

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The energies, equilibrium geometries and harmonic frequencies of the triplet excited states (a3∑u+ and b3∏u) of spin-aligned trimer 7Li2 are firstly calculated by using a symmetry adapted cluster-configuration interaction method.The potential curves for the two excited states have least squares fitted by the Murrell-Sorbie function. The spectroscopic data (Be, αe, ωe, and ωeχe) and the force constants (f2, f3 and f4) are calculated. It is found that the spin-aligned triplet excited state b3∏u is more stable than the ground state X1∑g+, and that the Murrell-Sorbie function form is suitable not only for the ground state but also for the spin-aligned triplet excited states. Comparison between the theoretical determinations of dissociation energies, equilibrium interatomic distances and harmonic frequencies with the agreement between theories and experiments.
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