Ab initio calculation on the low-lying excited states of cation including spin-orbit coupling

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• 作者：Yanlei Liu ; Hongsheng Zhai ; Xiaomei Zhang ; Yufang Liu
• 关键词：MRCI(+Q) ; Spin&ndash ; orbit coupling effect ; Potential energy curve ; Spectroscopic constants
• 刊名：Chemical Physics
• 出版年：8 November, 2013
• 年：2013
• 卷：425
• 期：Complete
• 页码：156-161
• 全文大小：1773 K

文摘

Ab initio all-electron relativistic calculations of the low-lying excited states of have been performed at MRCI+Q/AVQZ level. The calculated electronic states, including 12 doublet and 12 quartet 螞-S states, are correlated to the dissociation limit of Si(³P_g) + Si⁺(²P_u). Spin-orbit interaction is taken into account via the state interaction approach with the full Breit-Pauli Hamiltonian, which causes the entire 24 螞-S states to split into 54 惟 states. This is the first time that spin-orbit coupling (SOC) calculation has been performed on . The obtained potential energy curves (PECs) of 螞-S and 惟 states are respectively depicted with the aid of the avoided crossing rule between the same symmetry. The spectroscopic constants of the bound 螞-S and 惟 states are determined, and excellent agreements with the latest theoretical results are achieved.