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The entire 23 Λ-S states of the PCl+ molecule have been studied by using the high-level relativistic MRCI+Q method with full-electron aug-cc-pCVQZ-DK basis set. The potential energy curves(PECs) and wavefunctions of the states have been calculated. From the PECs, the spectroscopic constants of the bound states are also determined, and the good agreements could be found with the experiments. The high...
The entire 12 Λ–S states of CCl + correlated to ground state atom C + and Cl are calculated at scalar relativistic MRCI+Q/AV5Z level of theory. Spin–orbit interaction causes the 12 Λ–S states to split into 23 Ω states. The potential energy curves (PECs) of Λ–S and Ω states are depicted with the aid of the avoided crossing rule between the same symmetry. This is the first time that...
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