Electronic states of ScS²⁺ were characterized by the SA-CASSCF-MRCI+Q/cc-pV5Z approach with the ground state thermodynamically stable. Low-lying excited electronic states turned out to be bound, all resulting from avoided crossings of states correlating diabatically to Sc²⁺ + S and those dissociating into Sc⁺ + S⁺. Although metastable, they have high and broad barriers and should be long-lived. Spectroscopic parameters, dipole moments and vibrationally averaged dipole moments calculated and the polarity of the states quantified. Transition moments and transition probabilities allow one to better identify transitions more easily accessible experimentally. Ion-dipole induced interactions and covalent bonding account for their stability.

通过SA-CASSCF-MRCI + Q / cc-pV5Z方法表征了ScS ^2+的电子态，其基态热力学稳定。虚弱的激发电子态被束缚了，所有这些都是由于避免了与Sc ²⁺ + S绝热关联的状态和解离为Sc ⁺ + S ⁺的状态之间的交叉交叉而产生的。尽管它们是亚稳态的，但它们具有较高而广泛的障碍，应长期存在。计算光谱参数，偶极矩和振动平均偶极矩，并量化状态的极性。过渡时刻和过渡概率使人们能够更好地识别更容易通过实验获得的过渡。离子偶极诱导的相互作用和共价键说明了它们的稳定性。