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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >The gas-phase hydrogen-bonded complex between ozone and hydroperoxyl radical. A theoretical study
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The gas-phase hydrogen-bonded complex between ozone and hydroperoxyl radical. A theoretical study

机译：臭氧和氢过氧自由基之间的气相氢键络合物。理论研究

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摘要

We report a theoretical study on the gas-phase hydrogen-bonded complexes formed between ozone and hydroperoxyl radical, which are of interest in atmospheric chemistry. We have employed CASSCF, CASPT2, QCISD, and CCSD(T) theoretical approaches employing 6-311+G(2df,2p) and aug-cc-pVTZ basis sets, and we have found three complexes whose stabilities are computed to be 2.02, 1.19, and 1.34 kcal/mol, respectively, at 0 K. In addition, we have also found three transition states connecting these complexes that lie below the energy of the separate reactants. To help for possible experimental identification of these hydrogen-bonded complexes, we report also the computed harmonic vibrational frequencies along with the frequency shifts of the complexes, relative to the monomers, and the computed rotational constants.
机译：我们报告了对臭氧和氢过氧自由基之间形成的气相氢键配合物的理论研究，这在大气化学中是有意义的。我们采用了采用6-311 + G（2df，2p）和aug-cc-pVTZ基组的CASSCF，CASPT2，QCISD和CCSD（T）理论方法，并且发现了三个复杂度，其稳定性经计算为2.02在0 K时分别为1.19和1.34 kcal / mol。此外，我们还发现了三个连接这些配合物的过渡态，它们位于单独反应物的能量之下。为帮助可能的实验识别这些氢键配合物，我们还报告了计算出的谐波振动频率以及配合物相对于单体的频移以及计算出的旋转常数。

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