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In this paper, we studied the optimal alignment and anti-alignment of O2 molecules by femtosecond laser pulse under different input energy. The results show that there is an energy limit in molecular alignment. The optimal molecular alignment and anti-alignment degree will never increase with the increase of laser energy when the input laser energy exceeds the energy limit. Besides, under the energy limit, the molecular optimal alignment (or anti-alignment) degree by using a shorter pulse duration (under 100 fs) will be about same when the input laser energy remained constant (different pulse duration and the peak power are chosen). Especially at a lower temperature of molecular assemble.

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