Potential Energy Curves and Lifetimes of Low-Lying Excited Electronic States of CSe Studied by Configuration Interaction Method

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• 作者：Rui Li ; Erping Sun ; Mingxing Jin ; Haifeng Xu ; Bing Yan
• 刊名：Journal of Physical Chemistry A
• 出版年：2014
• 出版时间：April 10, 2014
• 年：2014
• 卷：118
• 期：14
• 页码：2629-2637
• 全文大小：453K
• 年卷期：v.118,no.14(April 10, 2014)
• ISSN：1520-5215

文摘

In this work, we performed a high level ab initio study on the low-lying electronic states of CSe, utilizing MRCI+Q (the internally contracted multireference configuration interaction, and Davidson鈥檚 correction) method with scalar relativistic and spin鈥搊rbit coupling effects taken into account. The potential energy curves of 18 螞鈥揝 states associated with the lowest dissociation limit of CSe molecule, as well as those of 50 惟 states generated from the 螞鈥揝 states were computed. The spectroscopic parameters of bound states were evaluated, which agree well with existing theoretical and experimental results. With the aid of calculated spin鈥搊rbit matrix elements and the 螞鈥揝 compositional variation of the 惟 states, the spin鈥搊rbit perturbations of low-lying states to the A¹螤 and a³螤 states are analyzed. Finally, the transition dipole moments of A¹螤, A鈥?sup>1危⁺, a³螤₀₊, and a³螤₁ to the ground X¹危⁺ state as well as the lifetimes of the four excited states were evaluated.