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• W2143643043 abstract "The electron attachment (EA) equation-of-motion coupled-cluster theory provides description of the states obtained by the attachment of an electron to the reference system. If the reference is assumed to be a doubly ionised cation, then the EA results relate to the singly ionised ion. In the current work, the above scheme is applied to the calculations of the potential energy curves (PECs) of the Li+2 cation adopting the doubly ionised Li2 +2 structure as the reference system. The advantage of such computational strategy relies on the fact that the closed-shell Li2 +2 reference dissociates into closed-shell fragments (Li2 +2 ⇒ Li+ + Li+), hence the RHF (restricted Hartree–Fock) function can be used as the reference in the whole range of interatomic distances. This scheme offers the first principle method without any model or effective potential parameters for the description of the bond-breaking processes. In this study, the PECs and selected spectroscopic constants for 18 electronic states of the Li+2 ion were computed and compared with experimental and other theoretical results." @default.
• W2143643043 created "2016-06-24" @default.
• W2143643043 creator A5008465225 @default.
• W2143643043 creator A5081511606 @default.
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• W2143643043 date "2015-07-06" @default.
• W2143643043 modified "2023-10-01" @default.
• W2143643043 title "Potential energy curves of Li<b>⁺₂</b>from all-electron EA-EOM-CCSD calculations" @default.
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• W2143643043 doi "https://doi.org/10.1080/00268976.2015.1059514" @default.
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