Theoretical MRCI + Q study on electronic structure and spectroscopic properties of the HX+(X = F, Cl, Br, I) cations
Xiaomei Zhang,
Xueyao Zhang,
Fanfan Chen
et al.
Abstract:In this work, we have systematacially investigated the electronic structure and spectroscopic properties of the HX+ (X = F, Cl, Br, I) cations by using the highly correlated MRCI+Q approach. This is the first comprehensive ab initio study on the electronic states of the HX+ cations. The SOC effect is introduced with the state interaction approach. There are total 10 Λ-S and 18 Ω states obtained in the calculation. The results show that the PECs′ shapes and structure of the electronic states of different HX+ ca… Show more
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