Journal
JOURNAL OF PHYSICAL CHEMISTRY A
Volume 121, Issue 46, Pages 8799-8806Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpca.7b06221
Keywords
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Funding
- U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences and Biosciences [DE-AC02-06CH11357]
- U.S. Department of Energy, Office of Basic Energy Sciences [DE-FG02-07ER15884]
- National Science Foundation [CBET-1403979]
- National Science Foundation
- Div Of Chem, Bioeng, Env, & Transp Sys
- Directorate For Engineering [1403979] Funding Source: National Science Foundation
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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.
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