CS＋分子的X2∑＋和A2Пi状态光谱性质及振动能级

Spectroscopic Properties and Vibrational Levels for X2∑＋ and A2Пi States of CS＋Molecule

使用CASSCF／MRCI方法计算了CS＋的势能曲线，为了获得更准确的势能曲线，必须对c和s原子采用大基组aug-cc—pCV5Z。测得CS＋的振动能级和光谱参数，并与现有的实验值进行比较。这些结果充分支持以前观测的振动能级的结论。

The potential energy curves （PECs） of the states of CS＋ have been calculated using a multireference configuration interaction method. To obtain more accurate PECs, we employ very large basis sets of aug-cc-pCV5Z for both C and S atoms. Vibrational energy levels and spectroscopic parameters for the CS＋ are determined and compared with available experimental values. The present results support previous identifications of the observed vibrational energy levels. The PECs are fitted into analytical potential energy functions for convenient future application.