Extensive ab initio study of the electronic states of BSe radical including spin-orbit coupling
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- 作者：Siyuan Liu ; Hongsheng Zhai ; hszhai@htu.cn" class="auth_mail" title="E-mail the corresponding author ; Yufang Liu ; yf-liu@htu.cn" class="auth_mail" title="E-mail the corresponding author
- 关键词：MRCI ; Potential energy curve ; Spin-orbit coupling effect (SOC) ; Spectroscopic constants
- 刊名：Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy
- 出版年：2016
- 出版时间：5 June 2016
- 年：2016
- 卷：162
- 期：Complete
- 页码：115-120
- 全文大小：878 K
文摘
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The PECs of the 15 Λ–S states have been calculated for the first time.
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The PECs of the 32 Ω states arising from 15 Λ-S states have been calculated.
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The energy degeneracy among B2Σ + (II), C2Δ(I) and 2Σ−(I) states has been analyzed.
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The double wells of C2Δ(I) ,2Σ−(I), 2Π(II) and 2Π(III) states have been studied.
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