All-Electron Relativistic Multireference Configuration Interaction Investigation of Fluoroiodo Carbene

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• 作者：Erping Sun ; Hang Lv ; Dandan Shi ; Changli Wei ; Haifeng Xu ; Bing Yan
• 刊名：Journal of Physical Chemistry A
• 出版年：2014
• 出版时间：April 3, 2014
• 年：2014
• 卷：118
• 期：13
• 页码：2447-2452
• 全文大小：300K
• 年卷期：v.118,no.13(April 3, 2014)
• ISSN：1520-5215

文摘

We present herein the first all-electron relativistic internally contracted multireference configuration interaction with Davidson correction (icMRCI+Q) study on the low-lying states of fluoroiodo carbene, CFI, which contains the most electronegative element (fluorine) and the heavy halogen (iodine). The potential energy surface (PES) of the first excited singlet state (脙¹A鈥? of CFI was carefully examined along the C鈥揑 bond distance at the icMRCI+Q/ANO-RCC level, while the other two geometric parameters were optimized at every C鈥揑 bond length in contrast to fixing them at the equilibrium values. A reliable barrier height of the 脙¹A鈥?state was determined to be 625 cm^鈥? by our high-level icMRCI+Q calculations with large ANO-RCC basis set and with inclusion of the spin鈥搊rbit coupling, core鈥搗alence correlation, and zero-point-energy. Finally, the electronic states of CFI with vertical transition energy up to 6 eV were studied. The calculation presented here will provide more comprehensive results about the structure and behavior of electronic states of CFI radical.