Extensive ab initio calculation on low-lying excited states of CCl⁺ including spin-orbit interaction

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• 作者：Xiaomei Zhang ; Hongsheng Zhai ; Yufang Liu ; ^{yf-liu@htu.cn} ; Jinfeng Sun
• 关键词：MRCI(+Q) ; Spin&ndash ; orbit coupling (SOC) effect ; Potential energy curve (PEC) ; Spectroscopic constant ; Predissociation
• 刊名：Journal of Quantitative Spectroscopy and Radiative Transfer
• 出版年：2013
• 出版时间：April, 2013
• 年：2013
• 卷：119
• 期：Complete
• 页码：23-31
• 全文大小：636 K

文摘

The entire 12 ¦«-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 ¦«-S states to split into 23 ¦¸ states. The potential energy curves (PECs) of ¦«-S and ¦¸ states are depicted with the aid of the avoided crossing rule between the same symmetry. This is the first time that spin-orbit coupling (SOC) calculation has been carried out on CCl⁺. The spin-orbit coupling effect, leading to many avoided crossings, is found to be substantial for CCl⁺. The spectroscopic constants of the bound ¦«-S and ¦¸ states are determined, where a better agreement with experimental data is found. The predissociations for a³¦° and A¹¦° induced by SOC are analyzed. Moreover, the transition properties, including transition dipole moments and Franck-Condon factors, are derived. Subsequently, the radiative lifetimes of transition a³¦°₀₊-X¹¦²⁺₀₊ and a³¦°₁-X¹¦²⁺₀₊ are calculated.