Theoretical study on the low-lying excited states of the phosphorus monoiodide (PI) including the spin-orbit coupling
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- 作者：Xiaomei Zhanga ; b ; Xiaoting Liua ; b ; Guiying Lianga ; b ; Rui Lic ; Haifeng Xua ; b ; xuhf@jlu.edu.cn" class="auth_mail" title="E-mail the corresponding author ; Bing Yana ; b ; yanbing@jlu.edu.cn" class="auth_mail" title="E-mail the corresponding author
- 关键词：Phosphorus monoiodide (PI) ; Potential energy curve (PEC) ; Spectroscopic constant ; MRCI+Q ; Spin&ndash ; orbit coupling (SOC) ; Transition probability
- 刊名：Journal of Quantitative Spectroscopy and Radiative Transfer
- 出版年：2016
- 出版时间：January 2016
- 年：2016
- 卷：168
- 期：Complete
- 页码：66-77
- 全文大小：2168 K
文摘
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The PECs of the 22 Λ–S states have been calculated.
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The metastable state a1Δ has been studied for the first time.
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The PECs of the 51 Ω states arising from 22 Λ–S states have been calculated.
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The perturbations between the states have been studied with SO matrix elements.
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The coupling among the Λ-S states have been analyzed with Ω-state wavefunctions.