Large calculations are done to investigate the valence and inner-valence electronic states of aluminum monochloride and its cationic species AlCl~+and AlCl~(2+),allowing their definite assignment.This concerns particularly the computations of the potential-energy curves of the electronic states of these species and their spin-orbit couplings and transition moments.An accurate set of spectroscopic constants for these species is also deduced.For the neutral molecule,our calculations show that the lifetimes of the AlCl A~1 II v'>=10 levels are reduced to the 0.1-0.01 ps time scale because of spin-orbit induced predissociation processes and by tunneling through the potential barrier of the A state.Our potential curves for the ground state of AlCl and those of the cationic and dicationic species are also used for predicting the single and double ionization spectrum of AlCl.For both the cation and the dication,long-lived rovibrational levels are predicted.
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机译：进行了大量计算以研究一氯化铝及其阳离子物种AlCl〜+和AlCl〜（2+）的价态和内价电子态，从而可以明确地分配它们。这特别涉及到该化合物的势能曲线的计算。这些物种的电子态及其自旋轨道耦合和跃迁矩。还推导了这些物种的一组准确的光谱常数。对于中性分子，我们的计算表明AlCl A〜1 II v'> =的寿命由于自旋轨道诱发的预离解过程以及通过穿越A状态的势垒进行隧穿，将10个水平降低到0.1-0.01 ps的时间尺度。我们对AlCl的基态以及阳离子和阳离子型的电势曲线为还用于预测AlCl的单电离和双电离谱。对于阳离子和指示剂，可以预测长寿命的振动水平。
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