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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Active Thermochemical Tables: The Adiabatic Ionization Energy of Hydrogen Peroxide
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Active Thermochemical Tables: The Adiabatic Ionization Energy of Hydrogen Peroxide

机译：活性热化学表：过氧化氢的绝热电离能

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摘要

The adiabatic ionization energy of hydrogen peroxide (HOOH) is investigated, both by means of theoretical calculations and theoretically assisted reanalysis of previous experimental data. Values obtained by three different approaches: 10.638 +/- 0.012 eV (purely theoretical determination), 10.649 +/- 0.005 eV (reanalysis of photoelectron spectrum), and 10.645 +/- 0.010 eV (reanalysis of photoionization spectrum) are in excellent mutual agreement. Further refinement of the latter two values to account for asymmetry of the rotational profile of the photoionization origin band leads to a reduction of 0.007 +/- 0.006 eV, which tends to bring them into even closer alignment with the purely theoretical value. Detailed analysis of this fundamental quantity by the Active Thermochemical Tables approach, using the present results and extant literature, gives a final estimate of 10.641 +/- 0.006 eV.
机译：通过理论计算研究了过氧化氢（HOOH）的绝热电离能量和先前实验数据的理论辅助再分析。 通过三种不同方法获得的值：10.638 +/- 0.012eV（纯粹的理论测定），10.649 +/- 0.005eV（光电子谱的再分析）和10.645 +/- 0.010eV（光离析光谱的再分析）是极好的相互协议 。 进一步改进后两种值，以解释光相消声带的旋转轮廓的不对称性导致0.007 +/- 0.006eV的减少，这倾向于使它们与纯粹理论值相结合。 通过活跃的热化学表格方法对这种基本数量的详细分析，使用本地结果和现存文献，估计为10.641 +/- 0.006eV。

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