Active Thermochemical Tables: The Adiabatic Ionization Energy of Hydrogen Peroxide

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

doi:10.1021/acs.jpca.7b06221

Title: Active Thermochemical Tables: The Adiabatic Ionization Energy of Hydrogen Peroxide

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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. As a result, detailed analysis of this fundamental quantity by the Active Thermochemical Tables (ATcT) approach, using the present results and extant literature, gives a final estimate of 10.641 ± 0.006 eV.

Authors:

Changala, P. Bryan ^[1];

^[2];

^[1];

^[2];

^[3];

^[4]

Univ. of Colorado, Boulder, CO (United States)
Univ. of Florida, Gainesville, FL (United States)
Argonne National Lab. (ANL), Argonne, IL (United States)
Argonne National Lab. (ANL), Argonne, IL (United States); The Univ. of Chicago, Chicago, IL (United States)

Publication Date:: Thu Sep 07 00:00:00 EDT 2017

Research Org.:: Argonne National Lab. (ANL), Argonne, IL (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

OSTI Identifier:: 1402427

Grant/Contract Number:: AC02-06CH11357

Resource Type:: Accepted Manuscript

Journal Name:: Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory

Additional Journal Information:: Journal Volume: 2017; Journal ID: ISSN 1089-5639

Publisher:: American Chemical Society

Country of Publication:: United States

Language:: English

Subject:: 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; Active Thermochemical Tables; ionization energy

Citation Formats


                    Changala, P. Bryan, Nguyen, T. Lam, Baraban, Joshua H., Ellison, G. Barney, Stanton, John F., Bross, David H., and Ruscic, Branko. Active Thermochemical Tables: The Adiabatic Ionization Energy of Hydrogen Peroxide.  United States: N. p., 2017. 
Web.  doi:10.1021/acs.jpca.7b06221.

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                    Changala, P. Bryan, Nguyen, T. Lam, Baraban, Joshua H., Ellison, G. Barney, Stanton, John F., Bross, David H., & Ruscic, Branko. Active Thermochemical Tables: The Adiabatic Ionization Energy of Hydrogen Peroxide.  United States.  https://doi.org/10.1021/acs.jpca.7b06221

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                    Changala, P. Bryan, Nguyen, T. Lam, Baraban, Joshua H., Ellison, G. Barney, Stanton, John F., Bross, David H., and Ruscic, Branko. Thu .  
"Active Thermochemical Tables: The Adiabatic Ionization Energy of Hydrogen Peroxide".  United States.  https://doi.org/10.1021/acs.jpca.7b06221.  https://www.osti.gov/servlets/purl/1402427.

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@article{osti_1402427,

  title        = {Active Thermochemical Tables: The Adiabatic Ionization Energy of Hydrogen Peroxide},

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

  abstractNote = {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. As a result, detailed analysis of this fundamental quantity by the Active Thermochemical Tables (ATcT) approach, using the present results and extant literature, gives a final estimate of 10.641 ± 0.006 eV.},

  doi          = {10.1021/acs.jpca.7b06221},

  journal      = {Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory},

  number       = ,

  volume       = 2017,

  place        = {United States},

  year         = {Thu Sep 07 00:00:00 EDT 2017},

  month        = {Thu Sep 07 00:00:00 EDT 2017}

}

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