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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Vertical Ionization Energies of Free Radicals and Electron Detachment Energies of Their Anions: A Comparison of Direct and Indirect Methods Versus Experiment
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Vertical Ionization Energies of Free Radicals and Electron Detachment Energies of Their Anions: A Comparison of Direct and Indirect Methods Versus Experiment

机译：自由基的垂直电离能及其阴离子的电子脱附能：直接方法和间接方法与实验方法的比较

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摘要

The performance of several direct and indirect computational strategies for the calculation of the first ionization energies (IEs) of free radicals and adiabatic detachment energies of their anions has been tested using experimental data as references. The outer valence Green's function and the partial third-order approximations, which are based on electron propagator theory, have been identified as the most accurate. They were in turn used to estimate the IEs of a large set of free radicals for which these data have not been previously reported. The calculated data also have been used to assess the possible oxidation of nucleosides by these radicals, as well as the potential, antioxidant-protection effects of phenol, catechol, ascorbic acid, and Trolox in their neutral and deprotonated forms, via electron transfer.
机译：已使用实验数据作为参考测试了几种用于计算自由基的第一电离能（IE）及其阴离子的绝热脱离能的直接和间接计算策略的性能。基于电子传播理论的外价格林函数和部分三阶逼近被确定为最准确的。反过来，它们被用来估计大量自由基的IE，而这些数据之前尚未报道过。计算得出的数据也已用于评估这些自由基可能对核苷的氧化作用，以及通过电子转移对中性和去质子化形式的苯酚，邻苯二酚，抗坏血酸和Trolox的潜在抗氧化保护作用。

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