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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >A CASPT2 Investigation of the Ground and First Excited Singlet States of Fluoroiodocarbene
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A CASPT2 Investigation of the Ground and First Excited Singlet States of Fluoroiodocarbene

机译：CASPT2研究氟代碳烯的基态和首次激发单重态

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摘要

The X-tilde(~1A') and A-tilde(~1A") electronic states of CFI have been investigated using the CASPT2(18,12) method. Results for the ground-state equilibrium geometry of CFI are in excellent agreement with previous studies. The equilibrium geometry of the excited state shows significant variations in the C-I bond length as a function of basis set in part due to the flatness of the potential energy surface in the region of the minimum. The A-tilde(~1A") ← X-tilde(~1A') adiabatic transition energy for CFI is estimated to be in the range 17000-17500 cm~(-1). A barrier in the exit channel for dissociation to CF + I was located on the excited-state surface, and the barrier height is predicted to be greater than 1525 cm~(-1).
机译：用CASPT2（18,12）方法研究了CFI的X-tilde（〜1A'）和A-tilde（〜1A“）电子态。CFI的基态平衡几何结果与以前的研究。激发态的平衡几何结构表明，CI键长度随基数的变化显着，这部分是由于势能面在最小区域内的平坦性所致。A-波浪号（〜1A“ ）←CFI的X-tilde（〜1A'）绝热跃迁能量估计在17000-17500 cm〜（-1）范围内。在离解通道中，离解为CF + I的势垒位于激发态表面，并且势垒高度预计将大于1525 cm〜（-1）。

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