OH 自由基与 CFC(CH)-CX 反应的大气影响的理论研究，X=H，F。
Theoretical investigation of the atmospheric implication for the reaction of OH radical with CFC(CH)-CX, X = H, F.
机构信息
Department of Physics, Faculty of Science, University of Bamenda, Bambili, P. O. Box 39, Cameroon; Department of Physics, Faculty of Science, University of Maroua, Maroua, P. O. Box 814, Cameroon.
Department of Physics, Faculty of Science, University of Maroua, Maroua, P. O. Box 814, Cameroon.
出版信息
J Mol Graph Model. 2021 Jul;106:107905. doi: 10.1016/j.jmgm.2021.107905. Epub 2021 Mar 19.
The atmospheric implication of the hydrofluoroolefines (HFO) CFC(CH)-CX, X=(H,F), through the reactions with OH radical were assessed using the M06-2X/6-311++G(df,p)//6-31+G(df,p) method. The rate coefficient was calculated over the temperature range 200-500 K, and was accurately expressed in non-Arrhenius form exp(a+bT+cT) cmmolecules, where a, b, and c are real constants. This served to estimate the atmospheric lifetime along with the photochemical ozone creation potential (POCP), which yielded lifetimes of 0.39 and 3.53 days and POCPs of 51.00 and 3.57 for X = H and F, respectively. The radiative forcing efficiencies (RFEs) were also estimated at G96LYP/6-311G(df,p) along with the global warming potentials (GWPs). The results showed negligible impact towards global warming for the HFOs.
使用 M06-2X/6-311++G(df,p)//6-31+G(df,p)方法评估了氢氟烯烃（HFO）CFC(CH)-CX，X=(H，F)与 OH 自由基反应的大气影响。在 200-500 K 的温度范围内计算了速率系数，并以非 Arrhenius 形式 exp(a+bT+cT) cmmolecules 准确表示，其中 a、b 和 c 是实常数。这有助于估算大气寿命以及光化学臭氧产生潜力（POCP），对于 X = H 和 F，分别得到 0.39 和 3.53 天的寿命和 51.00 和 3.57 的 POCP。还在 G96LYP/6-311G(df,p) 上估算了辐射强迫效率（RFE）以及全球变暖潜能（GWP）。结果表明，HFO 对全球变暖的影响可以忽略不计。
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