中文摘要：

对全氟戊酸（PFPeA）的热降解机理进行理论研究，在CCSD（T）／6—31＋G（d，p）／／B3LYP／6—31＋G（d，P）水平计算得到PFPeA分子4条热降解反应通道及势能面．结果表明，PFPeA—HF＋CO＋CF3CF2CF2CFO反应通道最具反应优势，需要翻越的反应势垒最低，为151．9kJ／mol．

英文摘要：

Perfluorinated carboxylic acids as a kind of persistent organic pollutants have been caused widespread concern because of its widely exists in various environmental media. The thermal degradation mechanism of PFPeA was studied,so as to provide a theoretical basis for experimental degradation meth-od. Four thermal degradation pathways and a potential energy surface were theoretically predicted at the CCSD （T） / 6 - 31 ＋ G （ d, p） //B3 LYP/6 - 31 ＋ G （ d, p） level. The result s show that the lowest energy reac-tion pathway in the four thermal degradation pathways is the molecular elimination of HF to form CF3CF2CF2CFO radical,which the potential barrier energy is 151.9 kJ/mol.