The radical is the key intermediate in the atmospheric oxidation of benzaldehyde, and its further chemistry contributes to local air pollution. The reaction mechanisms of the radical with NO, NO₂, and NO₃ were studied by quantum chemistry calculations at the CCSD(T)/CBS//M06-2X/def2-TZVP level of theory. The explicit potential energy curves were provided in order to reveal the atmospheric fate of the radical comprehensively. The main products of the reaction of with NO are predicted to be , CO₂ and NO₂. The reaction of with NO₂ is reversible, and its main product would be C₆H₅C(O)O₂NO₂ which was predicted to be more stable than PAN (peroxyacetyl nitrate) at room temperature. The decomposition of C₆H₅C(O)O₂NO₂ at different ambient temperatures would be a potential long-range transport source of NO_x in the atmosphere. The predominant products of the reaction are predicted to be C₆H₅C(O)O₂H, C₆H₅C(O)OH, O₂ and O₃, while HO˙ is of minor importance. So, the reaction of with would be an important source of ozone and carboxylic acids in the local atmosphere, and has less contribution to the regeneration of HO˙ radicals. The reaction of with NO₃ should mainly produce , CO₂, O₂ and NO₂, which might play an important role in atmospheric chemistry of peroxy radicals at night, but has less contribution to the night-time conversion of ( and RO˙) to ( and HO˙) in the local atmosphere. The results above are in good accordance with the reported experimental observations.

中文翻译：

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对自由基在大气中降解的理论研究：与NO，NO2和NO3的反应。

该基团是关键在苯甲醛的大气氧化中间体，及其进一步的化学有助于当地的空气污染。所述的反应机理自由基与NO，NO ₂，和NO ₃均在CCSD（T）/ CBS // M06-2X / DEF2-TZVP理论水平研究了量子化学计算。提供了显式的势能曲线，以全面揭示自由基的大气命运。与NO反应的主要产物预计为CO ₂和NO ₂。与NO ₂的反应是可逆的，其主要产物为C ₆ H预计在室温下比PAN（过氧乙酰硝酸盐）更稳定的₅ C（O）O ₂ NO ₂。C ₆ H ₅ C（O）O ₂ NO ₂在不同环境温度下的分解将是大气中NO _x的潜在长距离传输源。预计该反应的主要产物为C ₆ H ₅ C（O）O ₂ H，C ₆ H ₅ C（O）OH，O ₂和O ₃，而HO ₃的重要性较小。因此，反应与将是当地大气中臭氧和羧酸的重要来源，并且对HO +自由基再生的贡献较小。与NO ₃的反应应主要产生CO ₂，O ₂和NO ₂，它们在夜间过氧自由基的大气化学中可能起重要作用，但对（和RO˙）的夜间转化贡献较小。以（和浩）在当地的气氛。以上结果与所报道的实验观察结果非常吻合。