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Title: Riddles of the structure and vibrational dynamics of HO3 resolved near the ab initio limit

Abstract

The hydridotrioxygen (HO3) radical has been explored in many previous theoretical and experimental studies over several decades, originally because of its possible relevance to the tropospheric HOx cycle but more recently because of its fascinating chemical bonding, geometric structure, and vibrational dynamics. We have executed new, comprehensive research on this vexing molecule via focal point analyses (FPA) to approach the ab initio limit of optimized geometric structures, relative energies, complete quartic force fields, and the entire reaction path for cis-trans isomerization. High-order coupled cluster theory was applied through the CCSDT(Q) and even CCSDTQ(P) levels, and CBS extrapolations were performed using cc-pVXZ (X = 2–6) basis sets. The cis isomer proves to be higher than trans by 0.52 kcal mol-1, but this energetic ordering is achieved only after the CCSDT(Q) milestone is reached; the barrier for cis → trans isomerization is a minute 0.27 kcal mol-1. The FPA central re(O–O) bond length of trans-HO3 is astonishingly long (1.670 Å), consistent with the semiexperimental re distance we extracted from microwave rotational constants of 10 isotopologues using FPA vibration-rotation interaction constants (αi). The D0(HO–O2) dissociation energy converges to a mere 2.80 ± 0.25 kcal mol-1. Contrary to expectation for such a weakly boundmore » system, vibrational perturbation theory performs remarkably well with the FPA anharmonic force fields, even for the torsional fundamental near 130 cm-1. Exact numerical procedures are applied to the potential energy function for the torsional reaction path to obtain energy levels, tunneling rates, and radiative lifetimes. The cis → trans isomerization occurs via tunneling with an inherent half-life of 1.4 × 10-11 s and 8.6 × 10-10 s for HO3 and DO3, respectively, thus resolving the mystery of why the cis species has not been observed in previous experiments executed in dissipative environments that allow collisional cooling of the trans-HO3 product. However, the pure ground eigenstate of the cis species in a vacuum is predicted to have a spontaneous radiative lifetime of about 1 h and 5 days for HO3 and DO3, respectively.« less

Authors:
 [1];  [1]; ORCiD logo [1]; ORCiD logo [1]
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  1. Univ. of Georgia, Athens, GA (United States)
Publication Date:
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC); Univ. of California, Oakland, CA (United States); Univ. of Georgia, Athens, GA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES); National Science Foundation (NSF)
OSTI Identifier:
1577604
Alternate Identifier(s):
OSTI ID: 1560353
Grant/Contract Number:  
AC02-05CH11231; SC0018412
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 151; Journal Issue: 9; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics (AIP)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Citation Formats

Bartlett, Marcus A., Kazez, Arianna H., Schaefer, Henry F., and Allen, Wesley D. Riddles of the structure and vibrational dynamics of HO3 resolved near the ab initio limit. United States: N. p., 2019. Web. doi:10.1063/1.5110291.
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Bartlett, Marcus A., Kazez, Arianna H., Schaefer, Henry F., & Allen, Wesley D. Riddles of the structure and vibrational dynamics of HO3 resolved near the ab initio limit. United States. https://doi.org/10.1063/1.5110291
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Bartlett, Marcus A., Kazez, Arianna H., Schaefer, Henry F., and Allen, Wesley D. Thu . "Riddles of the structure and vibrational dynamics of HO3 resolved near the ab initio limit". United States. https://doi.org/10.1063/1.5110291. https://www.osti.gov/servlets/purl/1577604.
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@article{osti_1577604,
title = {Riddles of the structure and vibrational dynamics of HO3 resolved near the ab initio limit},
author = {Bartlett, Marcus A. and Kazez, Arianna H. and Schaefer, Henry F. and Allen, Wesley D.},
abstractNote = {The hydridotrioxygen (HO3) radical has been explored in many previous theoretical and experimental studies over several decades, originally because of its possible relevance to the tropospheric HOx cycle but more recently because of its fascinating chemical bonding, geometric structure, and vibrational dynamics. We have executed new, comprehensive research on this vexing molecule via focal point analyses (FPA) to approach the ab initio limit of optimized geometric structures, relative energies, complete quartic force fields, and the entire reaction path for cis-trans isomerization. High-order coupled cluster theory was applied through the CCSDT(Q) and even CCSDTQ(P) levels, and CBS extrapolations were performed using cc-pVXZ (X = 2–6) basis sets. The cis isomer proves to be higher than trans by 0.52 kcal mol-1, but this energetic ordering is achieved only after the CCSDT(Q) milestone is reached; the barrier for cis → trans isomerization is a minute 0.27 kcal mol-1. The FPA central re(O–O) bond length of trans-HO3 is astonishingly long (1.670 Å), consistent with the semiexperimental re distance we extracted from microwave rotational constants of 10 isotopologues using FPA vibration-rotation interaction constants (αi). The D0(HO–O2) dissociation energy converges to a mere 2.80 ± 0.25 kcal mol-1. Contrary to expectation for such a weakly bound system, vibrational perturbation theory performs remarkably well with the FPA anharmonic force fields, even for the torsional fundamental near 130 cm-1. Exact numerical procedures are applied to the potential energy function for the torsional reaction path to obtain energy levels, tunneling rates, and radiative lifetimes. The cis → trans isomerization occurs via tunneling with an inherent half-life of 1.4 × 10-11 s and 8.6 × 10-10 s for HO3 and DO3, respectively, thus resolving the mystery of why the cis species has not been observed in previous experiments executed in dissipative environments that allow collisional cooling of the trans-HO3 product. However, the pure ground eigenstate of the cis species in a vacuum is predicted to have a spontaneous radiative lifetime of about 1 h and 5 days for HO3 and DO3, respectively.},
doi = {10.1063/1.5110291},
journal = {Journal of Chemical Physics},
number = 9,
volume = 151,
place = {United States},
year = {2019},
month = {9}
}
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journal, July 2017

Evidence for HOOO Radicals in the Formation of Alkyl Hydrotrioxides (ROOOH) and Hydrogen Trioxide (HOOOH) in the Ozonation of C−H Bonds in Hydrocarbons 1
journal, January 2002

  • Cerkovnik, Janez; Eržen, Evgen; Koller, Jože
  • Journal of the American Chemical Society, Vol. 124, Issue 3
  • DOI: 10.1021/ja017320i

Dipole Moment of the HOOO Radical: Resolution of a Structural Enigma
journal, October 2013

  • Liang, Tao; Magers, D. Brandon; Raston, Paul L.
  • The Journal of Physical Chemistry Letters, Vol. 4, Issue 21
  • DOI: 10.1021/jz401927b

New Developments in Molecular Orbital Theory
journal, April 1951

Note on the numerical integration of d2x/dt2 =f(x,t)
journal, January 1927

Methylhydroxycarbene: Tunneling Control of a Chemical Reaction
journal, June 2011

Ab Initio Treatment of Bond-Breaking Reactions: Accurate Course of HO 3 Dissociation and Revisit to Isomerization
journal, January 2012

  • Varandas, A. J. C.
  • Journal of Chemical Theory and Computation, Vol. 8, Issue 2
  • DOI: 10.1021/ct200773b

An Improved Eigenvalue Corrector Formula for Solving the Schrodinger Equation for Central Fields
journal, October 1961

  • Cooley, J. W.
  • Mathematics of Computation, Vol. 15, Issue 76
  • DOI: 10.2307/2003025

Computations on the �-?? transition of isoprene-OH-O2 peroxy radicals
journal, January 2005

  • Dibble, Theodore S.
  • Journal of Computational Chemistry, Vol. 26, Issue 8
  • DOI: 10.1002/jcc.20216

A diagnostic for determining the quality of single-reference electron correlation methods
journal, April 1989

  • Lee, Timothy J.; Taylor, Peter R.
  • International Journal of Quantum Chemistry, Vol. 36, Issue S23
  • DOI: 10.1002/qua.560360824

High-Resolution Study of theÃ2A′ → X2A″ Transition of HO2: Analysis of the 000–000 Band
journal, October 1997

A Theoretical Study of the Potential Energy Surface and Rate Constant for an O( 3 P) + HO 2 Reaction
journal, April 2000

  • Setokuchi, Osamu; Sato, Masaru; Matuzawa, Sadao
  • The Journal of Physical Chemistry A, Vol. 104, Issue 14
  • DOI: 10.1021/jp993573a

On the ab initio determination of higher‐order force constants at nonstationary reference geometries
journal, February 1993

  • Allen, Wesley D.; Császár, Attila G.
  • The Journal of Chemical Physics, Vol. 98, Issue 4
  • DOI: 10.1063/1.464127

Observation of ν1+νn combination bands of the HOOO and DOOO radicals using infrared action spectroscopy
journal, June 2008

  • Derro, Erika L.; Sechler, Timothy D.; Murray, Craig
  • The Journal of Chemical Physics, Vol. 128, Issue 24
  • DOI: 10.1063/1.2945872

Determination of Molecular Structure from Microwave Spectroscopic Data
journal, January 1953

  • Kraitchman, J.
  • American Journal of Physics, Vol. 21, Issue 1
  • DOI: 10.1119/1.1933338

Infrared overtone spectroscopy and unimolecular decay dynamics of peroxynitrous acid
journal, March 2005

  • Konen, Ian M.; Pollack, Ilana B.; Li, Eunice X. J.
  • The Journal of Chemical Physics, Vol. 122, Issue 9
  • DOI: 10.1063/1.1854094

On the geometry of the HO3 radical
journal, May 2008

Basis-set convergence of correlated calculations on water
journal, June 1997

  • Helgaker, Trygve; Klopper, Wim; Koch, Henrik
  • The Journal of Chemical Physics, Vol. 106, Issue 23
  • DOI: 10.1063/1.473863

The multichannel n -propyl + O 2 reaction surface: Definitive theory on a model hydrocarbon oxidation mechanism
journal, March 2018

  • Bartlett, Marcus A.; Liang, Tao; Pu, Liang
  • The Journal of Chemical Physics, Vol. 148, Issue 9
  • DOI: 10.1063/1.5017305

The enthalpy of formation of trioxy radicals ROOO (R  H, CH3, C2H5). An ab initio study
journal, July 1996

Mechanistical studies on the formation of isotopomers of hydrogen peroxide (HOOH), hydrotrioxy (HOOO), and dihydrogentrioxide (HOOOH) in electron-irradiated H218O/O2 ice mixtures
journal, January 2007

  • Zheng, Weijun; Jewitt, David; Kaiser, Ralf I.
  • Physical Chemistry Chemical Physics, Vol. 9, Issue 20
  • DOI: 10.1039/b700814g

An efficient linear-scaling CCSD(T) method based on local natural orbitals
journal, September 2013

  • Rolik, Zoltán; Szegedy, Lóránt; Ladjánszki, István
  • The Journal of Chemical Physics, Vol. 139, Issue 9
  • DOI: 10.1063/1.4819401

Examining the ground and first excited states of methyl peroxy radical with high-level coupled-cluster theory
text, January 2015

Examining the ground and first excited states of methyl peroxy radical with high-level coupled-cluster theory
text, January 2015

Examining the ground and first excited states of methyl peroxy radical with high-level coupled-cluster theory
text, January 2015

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