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Absorption cross-sections, radiative efficiency and global warming potential of HFE-347pcf2 (1,1,2,2-tetrafluoroethyl 2,2,2-trifluoroethyl ether)
Journal of Molecular Spectroscopy ( IF 1.4 ) Pub Date : 2021-06-23 , DOI: 10.1016/j.jms.2021.111494
Karine Le Bris , Claire Yeo MacDougall , Paul J. Godin , Kimberly Strong

Composite absorption cross-sections of the hydrofluoroether HFE-347pcf2 (CAS number 406-78-0) have been determined from experimental and theoretical data. The experimental cross-sections have been used as a gauge to evaluate the accuracy of computational data obtained from different density functional theory methods. The B3LYP functional with a small 6-31G(d) basis set was found to provide the best results. A simulated spectrum was added to our experimental data to calculate the radiative efficiency and global warming potential of the molecule over the entire atmospheric spectral window. We found a radiative efficiency of 0.46 Wm−2ppb−1 and a 100-year global warming potential of 980.



中文翻译:

HFE-347pcf2(1,1,2,2-四氟乙基 2,2,2-三氟乙基醚)的吸收截面、辐射效率和全球变暖潜能值

氢氟醚 HFE-347pcf2(CAS 编号 406-78-0)的复合吸收截面已根据实验和理论数据确定。实验横截面已被用作衡量从不同密度泛函理论方法获得的计算数据准确性的标准。发现具有 6-31G (d) 小基组的 B3LYP 泛函能提供最好的结果。将模拟光谱添加到我们的实验数据中,以计算分子在整个大气光谱窗口上的辐射效率和全球变暖潜力。我们发现0.46的WM辐射效率-2 PPB -1和980 100年的全球变暖潜势。

更新日期:2021-06-23
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