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Active Thermochemical Tables: The Adiabatic Ionization Energy of Hydrogen Peroxide
The Journal of Physical Chemistry A ( IF 2.9 ) Pub Date : 2017-09-25 00:00:00 , DOI: 10.1021/acs.jpca.7b06221
P. Bryan Changala 1 , T. Lam Nguyen 2 , Joshua H. Baraban 3 , G. Barney Ellison 3 , John F. Stanton 2 , David H. Bross 4 , Branko Ruscic 4, 5
Affiliation  

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.

中文翻译:

活性热化学表:过氧化氢的绝热电离能

通过理论计算和以前实验数据的理论辅助分析,研究了过氧化氢(HOOH)的绝热电离能。通过三种不同方法获得的值:10.638±0.012 eV(纯粹是理论上的确定),10.649±0.005 eV(对光电子能谱的重新分析)和10.645±0.010 eV(对电离光谱的再分析)非常一致。后两个值的进一步细化,以解决光电离原始谱带旋转轮廓的不对称问题,降低了0.007±0.006 eV,这倾向于使它们与纯理论值更加接近。利用目前的结果和现有文献,通过主动热化学表方法对该基本量进行了详细分析,
更新日期:2017-09-25
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