Active Thermochemical Tables: The Adiabatic Ionization Energy of Hydrogen Peroxide

P. Bryan Changala, T. Lam Nguyen, Joshua H. Baraban, G. Barney Ellison, John F. Stanton, David H. Bross, Branko Ruscic

Research output: Contribution to journalArticlepeer-review

20 Scopus citations

Abstract

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.

Original languageEnglish
Pages (from-to)8799-8806
Number of pages8
JournalJournal of Physical Chemistry A
Volume121
Issue number46
DOIs
StatePublished - 22 Nov 2017
Externally publishedYes

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

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