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

Bartlett, Marcus A.; Kazez, Arianna H.; Schaefer, Henry F.; Allen, Wesley D.

doi:10.1063/1.5110291

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

Journal Article · 05 September 2019 · Journal of Chemical Physics

DOI: https://doi.org/10.1063/1.5110291 · OSTI ID:1577604

Bartlett, Marcus A. ^[1]; Kazez, Arianna H. ^[1];

^[1];

^[1]

Univ. of Georgia, Athens, GA (United States)

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 HO_x 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 (α_i). 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.

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Research Organization:: Lawrence Berkeley National Laboratory (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 Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES); National Science Foundation (NSF)

Grant/Contract Number:: AC02-05CH11231; SC0018412

OSTI ID:: 1577604

Alternate ID(s):: OSTI ID: 1560353

Journal Information:: Journal of Chemical Physics, Vol. 151, Issue 9; ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 11 works

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References (128)

Oxygen-18 Isotopic Studies of HOOO and DOOO Barreau, Lou; Martinez, Oscar; Crabtree, Kyle N. The Journal of Physical Chemistry A, Vol. 121, Issue 33 https://doi.org/10.1021/acs.jpca.7b05380	journal	August 2017
Potential energy surface and quantum dynamics study of rovibrational states for HO3 (X 2A″) Braams, Bastiaan J.; Yu, Hua-Gen Physical Chemistry Chemical Physics, Vol. 10, Issue 21 https://doi.org/10.1039/b801928b	journal	January 2008
Adiabatic approximations to internal rotation Allen, Wesley D.; Bodi, Andras; Szalay, Viktor The Journal of Chemical Physics, Vol. 124, Issue 22 https://doi.org/10.1063/1.2207614	journal	June 2006
The Thermodynamics of the Elusive HO3 Radical Le Picard, S. D.; Tizniti, M.; Canosa, A. Science, Vol. 328, Issue 5983 https://doi.org/10.1126/science.1184459	journal	June 2010
Experimental Detection of Hydrogen Trioxide Cacace, F. Science, Vol. 285, Issue 5424 https://doi.org/10.1126/science.285.5424.81	journal	July 1999
A full coupled‐cluster singles and doubles model: The inclusion of disconnected triples Purvis, George D.; Bartlett, Rodney J. The Journal of Chemical Physics, Vol. 76, Issue 4 https://doi.org/10.1063/1.443164	journal	February 1982
Detailed course of the O+HO ₂ reaction Sridharan, U. C.; Klein, F. S.; Kaufman, F. The Journal of Chemical Physics, Vol. 82, Issue 1 https://doi.org/10.1063/1.448973	journal	January 1985
Detection and characterization of alkyl peroxy radicals using cavity ringdown spectroscopy Pushkarsky, Michael B.; Zalyubovsky, Sergey J.; Miller, Terry A. The Journal of Chemical Physics, Vol. 112, Issue 24 https://doi.org/10.1063/1.481705	journal	June 2000
Variational vibrational calculations using high-order anharmonic force fields Czakó, Gábor; Furtenbacher, Tibor; Császár *, Attila G. Molecular Physics, Vol. 102, Issue 23-24 https://doi.org/10.1080/0026897042000274991	journal	December 2004
Low temperature kinetics: the association of OH radicals with O2 Tizniti, Meryem; Le Picard, Sébastien D.; Canosa, André Physical Chemistry Chemical Physics, Vol. 12, Issue 39 https://doi.org/10.1039/c0cp00591f	journal	January 2010
The ab initio limit quartic force field of BH ₃ Schuurman, Michael S.; Allen, Wesley D.; Schaefer, Henry F. Journal of Computational Chemistry, Vol. 26, Issue 11 https://doi.org/10.1002/jcc.20238	journal	August 2005
On the accuracy of molecular properties by coupled-cluster methods for some difficult examples: Oxygen atom, iron atom, and cyano radical Urban, Miroslav; Watts, John D.; Bartlett, Rodney J. International Journal of Quantum Chemistry, Vol. 52, Issue 1 https://doi.org/10.1002/qua.560520121	journal	September 1994
Approximate treatment of higher excitations in coupled-cluster theory Kállay, Mihály; Gauss, Jürgen The Journal of Chemical Physics, Vol. 123, Issue 21 https://doi.org/10.1063/1.2121589	journal	December 2005
An alternative calculation of the vibrational potential energy distribution Keresztury, G.; Jalsovszky, G. Journal of Molecular Structure, Vol. 10, Issue 2 https://doi.org/10.1016/0022-2860(71)87090-4	journal	November 1971
Optical activity in conformationally flexible molecules: a theoretical study of large-amplitude vibrational averaging in ( R )-3-chloro-1-butene Crawford, T. Daniel; Allen, Wesley D. Molecular Physics, Vol. 107, Issue 8-12 https://doi.org/10.1080/00268970902729277	journal	April 2009
On the molecular structure of HOOO McCarthy, Michael C.; Lattanzi, Valerio; Kokkin, Damian The Journal of Chemical Physics, Vol. 136, Issue 3 https://doi.org/10.1063/1.3673875	journal	January 2012
Helium Nanodroplet Isolation Spectroscopy and ab Initio Calculations of HO ₃ (O ₂ ) _n Clusters Liang, Tao; Raston, Paul L.; Douberly, Gary E. ChemPhysChem, Vol. 14, Issue 4 https://doi.org/10.1002/cphc.201200712	journal	November 2012
Infrared spectroscopy of HOOO and DOOO in ⁴ He nanodroplets Raston, Paul L.; Liang, Tao; Douberly, Gary E. The Journal of Chemical Physics, Vol. 137, Issue 18 https://doi.org/10.1063/1.4764298	journal	November 2012
Perturbation Theory Approach to Intermolecular Potential Energy Surfaces of van der Waals Complexes Jeziorski, Bogumil; Moszynski, Robert; Szalewicz, Krzysztof Chemical Reviews, Vol. 94, Issue 7 https://doi.org/10.1021/cr00031a008	journal	November 1994
General derivative relations for anharmonic force fields Allen, Wesley; Csaszar, Attila; Szalay, Viktor Molecular Physics, Vol. 89, Issue 5 https://doi.org/10.1080/00268979609482536	journal	December 1996
The diagonal correction to the Born–Oppenheimer approximation: Its effect on the singlet–triplet splitting of CH ₂ and other molecular effects Handy, Nicholas C.; Yamaguchi, Yukio; Schaefer, Henry F. The Journal of Chemical Physics, Vol. 84, Issue 8 https://doi.org/10.1063/1.450020	journal	April 1986
Self‐Consistent Orbitals for Radicals Pople, J. A.; Nesbet, R. K. The Journal of Chemical Physics, Vol. 22, Issue 3 https://doi.org/10.1063/1.1740120	journal	March 1954
Das Rotationsschwingungsspektrum des Wasserdampfes. I Mecke, R. Zeitschrift f�r Physik, Vol. 81, Issue 5-6 https://doi.org/10.1007/bf01344550	journal	May 1933
Determination of Molecular Structures from Ground State Rotational Constants Costain, C. C. The Journal of Chemical Physics, Vol. 29, Issue 4 https://doi.org/10.1063/1.1744602	journal	October 1958
Experimental Vibrational Zero-Point Energies: Diatomic Molecules Irikura, Karl K. Journal of Physical and Chemical Reference Data, Vol. 36, Issue 2 https://doi.org/10.1063/1.2436891	journal	June 2007
Is HO3 minimum cis or trans? An analytic full-dimensional ab initio isomerization path Varandas, A. J. C. Physical Chemistry Chemical Physics, Vol. 13, Issue 20 https://doi.org/10.1039/c1cp20221a	journal	January 2011
Application of systematic sequences of wave functions to the water dimer Feller, David The Journal of Chemical Physics, Vol. 96, Issue 8 https://doi.org/10.1063/1.462652	journal	April 1992
Some Studies Concerning Rotating Axes and Polyatomic Molecules Eckart, Carl Physical Review, Vol. 47, Issue 7 https://doi.org/10.1103/physrev.47.552	journal	April 1935
The heat of formation of NCO East, Allan L. L.; Allen, Wesley D. The Journal of Chemical Physics, Vol. 99, Issue 6 https://doi.org/10.1063/1.466062	journal	September 1993
The Water Vapor Molecule Darling, Byron T.; Dennison, David M. Physical Review, Vol. 57, Issue 2 https://doi.org/10.1103/physrev.57.128	journal	January 1940
Concerning zero‐point vibrational energy corrections to electronic energies Grev, Roger S.; Janssen, Curtis L.; Schaefer, Henry F. The Journal of Chemical Physics, Vol. 95, Issue 7 https://doi.org/10.1063/1.461680	journal	October 1991
Intricate Conformational Tunneling in Carbonic Acid Monomethyl Ester Linden, Michael M.; Wagner, J. Philipp; Bernhardt, Bastian The Journal of Physical Chemistry Letters, Vol. 9, Issue 7 https://doi.org/10.1021/acs.jpclett.8b00295	journal	March 2018
Double many-body expansion potential energy surface for ground-state HO3 Varandas, A. J. C.; Yu, H. G. Molecular Physics, Vol. 91, Issue 2 https://doi.org/10.1080/00268979709482720	journal	June 1997
Dissociation Energy of the HOOO Radical Varner, Mychel E.; Harding, Michael E.; Vázquez, Juana The Journal of Physical Chemistry A, Vol. 113, Issue 42 https://doi.org/10.1021/jp907262s	journal	October 2009
Calculation of inertia defect Oka, Takeshi; Morino, Yonezo Journal of Molecular Spectroscopy, Vol. 6 https://doi.org/10.1016/0022-2852(61)90270-3	journal	January 1961
Active Thermochemical Tables: thermochemistry for the 21st century Ruscic, Branko; Pinzon, Reinhardt E.; Laszewski, Gregor von Journal of Physics: Conference Series, Vol. 16 https://doi.org/10.1088/1742-6596/16/1/078	journal	January 2005
Benchmark Thermochemistry of the Hydroperoxyl Radical ^† Flowers, Bradley A.; Szalay, Péter G.; Stanton, John F. The Journal of Physical Chemistry A, Vol. 108, Issue 15 https://doi.org/10.1021/jp037347j	journal	April 2004
The equilibrium structure of hydrogen peroxide Baraban, Joshua H.; Changala, P. Bryan; Stanton, John F. Journal of Molecular Spectroscopy, Vol. 343 https://doi.org/10.1016/j.jms.2017.09.014	journal	January 2018
The far-infrared Laser Magnetic Resonance Spectrum of the OH radical Brown, J. M.; Kerr, C. M. L.; Wayne, F. D. Journal of Molecular Spectroscopy, Vol. 86, Issue 2 https://doi.org/10.1016/0022-2852(81)90300-3	journal	April 1981
The Rotational Spectrum and Structure of the HOOO Radical Suma, K. Science, Vol. 308, Issue 5730 https://doi.org/10.1126/science.1112233	journal	June 2005
Ab initio study of the elusive HO3(X2A″) radical and the reaction Zhou, Yongyan; Hu, Hui; Li, Li Computational and Theoretical Chemistry, Vol. 1026 https://doi.org/10.1016/j.comptc.2013.10.010	journal	December 2013
Many-body perturbation theory with a restricted open-shell Hartree—Fock reference Lauderdale, Walter J.; Stanton, John F.; Gauss, Jürgen Chemical Physics Letters, Vol. 187, Issue 1-2 https://doi.org/10.1016/0009-2614(91)90478-r	journal	November 1991
A fifth-order perturbation comparison of electron correlation theories Raghavachari, Krishnan; Trucks, Gary W.; Pople, John A. Chemical Physics Letters, Vol. 157, Issue 6 https://doi.org/10.1016/s0009-2614(89)87395-6	journal	May 1989
An open-shell restricted Hartree—Fock perturbation theory based on symmetric spin orbitals Lee, Timothy J.; Jayatilaka, Dylan Chemical Physics Letters, Vol. 201, Issue 1-4 https://doi.org/10.1016/0009-2614(93)85024-i	journal	January 1993
Ab initio studies of interoxygen bonding in O ₂ , HO ₂ , H ₂ O ₂ , O ₃ , HO ₃ , and H ₂ O ₃ Blint, Richard J.; Newton, Marshall D. The Journal of Chemical Physics, Vol. 59, Issue 12 https://doi.org/10.1063/1.1680001	journal	December 1973
Weakly Bound Clusters in Astrochemistry? Millimeter and Submillimeter Spectroscopy of trans -HO ₃ and Comparison to Astronomical Observations Zou, Luyao; Hays, Brian M.; Weaver, Susanna L. Widicus The Journal of Physical Chemistry A, Vol. 120, Issue 5 https://doi.org/10.1021/acs.jpca.5b09624	journal	December 2015
Stability of the Hydrogen Trioxy Radical via Infrared Action Spectroscopy Murray, Craig; Derro, Erika L.; Sechler, Timothy D. The Journal of Physical Chemistry A, Vol. 111, Issue 22 https://doi.org/10.1021/jp071473w	journal	June 2007
Constants of diatomic molecules Huber, K. P.; Herzberg, G. Molecular Spectra and Molecular Structure https://doi.org/10.1007/978-1-4757-0961-2_2	book	January 1979
Force-field calculation and geometry of the HOOO radical Suma, Kohsuke; Sumiyoshi, Yoshihiro; Endo, Yasuki The Journal of Chemical Physics, Vol. 139, Issue 9 https://doi.org/10.1063/1.4819323	journal	September 2013
Infrared Action Spectroscopy of the OD Stretch Fundamental and Overtone Transitions of the DOOO Radical ^† Derro, Erika L.; Sechler, Timothy D.; Murray, Craig The Journal of Physical Chemistry A, Vol. 112, Issue 39 https://doi.org/10.1021/jp801232a	journal	October 2008
Enthalpy of formation and anharmonic force field of diacetylene Simmonett, Andrew C.; Schaefer, Henry F.; Allen, Wesley D. The Journal of Chemical Physics, Vol. 130, Issue 4 https://doi.org/10.1063/1.3054917	journal	January 2009
The full CCSDT model for molecular electronic structure Noga, Jozef; Bartlett, Rodney J. The Journal of Chemical Physics, Vol. 86, Issue 12 https://doi.org/10.1063/1.452353	journal	June 1987
Infrared chemiluminescence studies using a SISAM spectrometer. Reactions producing vibrationally excited OH Klenerman, David; Smith, Ian W. M. Journal of the Chemical Society, Faraday Transactions 2, Vol. 83, Issue 1 https://doi.org/10.1039/f29878300229	journal	January 1987
Weakly Bound Molecules in the Atmosphere: A Case Study of HOOO Murray, Craig; Derro, Erika L.; Sechler, Timothy D. Accounts of Chemical Research, Vol. 42, Issue 3 https://doi.org/10.1021/ar8001987	journal	March 2009
Infrared Detection of HO ₂ and HO ₃ Radicals in Water Ice Cooper, Paul D.; Moore, Marla H.; Hudson, Reggie L. The Journal of Physical Chemistry A, Vol. 110, Issue 26 https://doi.org/10.1021/jp062765k	journal	July 2006
Stationary points on the energy hypersurface of the reaction O3 + H•→ [•O3H]* ⇆ O2 + •OH and thermodynamic functions of •O3H at G3MP2B3, CCSD(T)-CBS (W1U) and MR-ACPF-CBS levels of theory Fabian, W. M. F.; Kalcher, J.; Janoschek, R. Theoretical Chemistry Accounts, Vol. 114, Issue 1-3 https://doi.org/10.1007/s00214-005-0659-7	journal	September 2005
Relative Energies and Geometries of the cis - and trans -HO ₃ Radicals from the Parametric 2-Electron Density Matrix Method Hoy, Erik P.; Schwerdtfeger, Christine A.; Mazziotti, David A. The Journal of Physical Chemistry A, Vol. 117, Issue 8 https://doi.org/10.1021/jp3105562	journal	February 2013
Characterization of the X ̃ ¹ A ’ state of isocyanic acid East, Allan L. L.; Johnson, Christopher S.; Allen, Wesley D. The Journal of Chemical Physics, Vol. 98, Issue 2 https://doi.org/10.1063/1.464298	journal	January 1993
Structure, Stability, and Reactivity of Cationic Hydrogen Trioxides and Thermochemistry of their Neutral Analogs. A Fourier-Transform Ion Cyclotron Resonance Study Speranza, Maurizio Inorganic Chemistry, Vol. 35, Issue 21 https://doi.org/10.1021/ic960549s	journal	January 1996
Hyperfine structure of the hydroxyl free radical (OH) in electric and magnetic fields Maeda, Kenji; Wall, Michael L.; Carr, Lincoln D. New Journal of Physics, Vol. 17, Issue 4 https://doi.org/10.1088/1367-2630/17/4/045014	journal	April 2015
A theoretical characterization of reactions of HOOO radical with guanine: formation of 8-oxoguanine Bhattacharjee, Kanika; Shukla, P. K. Structural Chemistry, Vol. 29, Issue 4 https://doi.org/10.1007/s11224-018-1095-3	journal	February 2018
Calculation of inertia defect Oka, Takeshi; Morino, Yonezo Journal of Molecular Spectroscopy, Vol. 8, Issue 1-6 https://doi.org/10.1016/0022-2852(62)90002-4	journal	January 1962
Benchmark calculations with correlated molecular wave functions. IV. The classical barrier height of the H+H ₂ →H ₂ +H reaction Peterson, Kirk A.; Woon, David E.; Dunning, Thom H. The Journal of Chemical Physics, Vol. 100, Issue 10 https://doi.org/10.1063/1.466884	journal	May 1994
In pursuit of the ab initio limit for conformational energy prototypes Császár, Attila G.; Allen, Wesley D.; Schaefer, Henry F. The Journal of Chemical Physics, Vol. 108, Issue 23 https://doi.org/10.1063/1.476449	journal	June 1998
Examining the ground and first excited states of methyl peroxy radical with high-level coupled-cluster theory Copan, Andreas V.; Schaefer, Henry F.; Agarwal, Jay Molecular Physics, Vol. 113, Issue 19-20 https://doi.org/10.1080/00268976.2015.1063729	journal	July 2015
On the Dissociation of Ground State trans -HOOO Radical: A Theoretical Study Anglada, Josep M.; Olivella, Santiago; Solé, Albert Journal of Chemical Theory and Computation, Vol. 6, Issue 9 https://doi.org/10.1021/ct100358e	journal	August 2010
Analysis of the HOOO torsional potential Beames, Joseph M.; Lester, Marsha I.; Murray, Craig The Journal of Chemical Physics, Vol. 134, Issue 4 https://doi.org/10.1063/1.3518415	journal	January 2011
A systematic study of molecular vibrational anharmonicity and vibration—rotation interaction by self-consistent-field higher-derivative methods. Asymmetric top molecules Clabo, D. Allen; Allen, Wesley D.; Remington, Richard B. Chemical Physics, Vol. 123, Issue 2 https://doi.org/10.1016/0301-0104(88)87271-9	journal	July 1988
Capture of hydroxymethylene and its fast disappearance through tunnelling Schreiner, Peter R.; Reisenauer, Hans Peter; Pickard IV, Frank C. Nature, Vol. 453, Issue 7197 https://doi.org/10.1038/nature07010	journal	June 2008
Odd-hydrogen: An account on electronic structure, kinetics, and role of water in mediating reactions with atmospheric ozone. Just a catalyst or far beyond? Varandas, António J. C. International Journal of Quantum Chemistry, Vol. 114, Issue 20 https://doi.org/10.1002/qua.24580	journal	November 2013
Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen Dunning, Thom H. The Journal of Chemical Physics, Vol. 90, Issue 2 https://doi.org/10.1063/1.456153	journal	January 1989
Domino Tunneling Schreiner, Peter R.; Wagner, J. Philipp; Reisenauer, Hans Peter Journal of the American Chemical Society, Vol. 137, Issue 24 https://doi.org/10.1021/jacs.5b03322	journal	June 2015
Characterization and Atmospheric Implication of Hydrotrioxy Radical-Water-Methylamine-Formic Acid-Sulphuric Acid Complexes Dlouhy, Matjaž; Lesar, Antonija Acta Chimica Slovenica https://doi.org/10.17344/acsi.2017.4815	journal	February 2019
Anchoring the Absolute Proton Affinity Scale Czakó, Gábor; Mátyus, Edit; Simmonett, Andrew C. Journal of Chemical Theory and Computation, Vol. 4, Issue 8 https://doi.org/10.1021/ct800082r	journal	July 2008
Structure of the HOOO Radical in Liquid Water: A Theoretical Study Chalmet, Stéphanie; Ruiz-López, Manuel F. ChemPhysChem, Vol. 7, Issue 2 https://doi.org/10.1002/cphc.200500326	journal	January 2006
The coupled‐cluster single, double, triple, and quadruple excitation method Kucharski, Stanislaw A.; Bartlett, Rodney J. The Journal of Chemical Physics, Vol. 97, Issue 6 https://doi.org/10.1063/1.463930	journal	September 1992
The accuracy of rotational constants predicted by high-level quantum-chemical calculations. I. molecules containing first-row atoms Puzzarini, Cristina; Heckert, Miriam; Gauss, Jürgen The Journal of Chemical Physics, Vol. 128, Issue 19 https://doi.org/10.1063/1.2912941	journal	May 2008
The enthalpy of formation of trioxy radicals ROOO (R = H, CH3, C2H5). An ab initio study Jungkamp, T. P. W.; Seinfeld, J. H. Chemical Physics Letters, Vol. 259, Issue 5-6 https://doi.org/10.1016/0009-2614(96)00890-1	journal	September 1996
CAS SCF and contracted CI calculations on the HO3 radical Mathisen, Kirsten Broch; Siegbahn, Per E. M. Chemical Physics, Vol. 90, Issue 3-4 https://doi.org/10.1016/0301-0104(84)85321-5	journal	November 1984
Water Complexation as a Means of Stabilizing the Metastable HO ₃ Radical Aloisio, Simone; Francisco, Joseph S. Journal of the American Chemical Society, Vol. 121, Issue 37 https://doi.org/10.1021/ja991001y	journal	September 1999
On the stability of the elusive HO3 radical Varandas, A. J. C. Physical Chemistry Chemical Physics, Vol. 13, Issue 34 https://doi.org/10.1039/c1cp20791a	journal	January 2011
Taming the low-lying electronic states of FeH DeYonker, Nathan J.; Allen, Wesley D. The Journal of Chemical Physics, Vol. 137, Issue 23 https://doi.org/10.1063/1.4767771	journal	December 2012
Infrared absorption spectra of matrix-isolated cis, cis -HOONO and its ab initio CCSD(T) anharmonic vibrational bands Zhang, Xu; Nimlos, Mark R.; Ellison, G. Barney The Journal of Chemical Physics, Vol. 124, Issue 8 https://doi.org/10.1063/1.2163343	journal	February 2006
Coupled-cluster methods including noniterative corrections for quadruple excitations Bomble, Yannick J.; Stanton, John F.; Kállay, Mihály The Journal of Chemical Physics, Vol. 123, Issue 5 https://doi.org/10.1063/1.1950567	journal	August 2005
Structures on the Singlet and Triplet O3H2 Potential Energy Surfaces: Implications for Photonucleation of Water in the Presence of Molecular Oxygen Vincent, Mark A.; Hillier, Ian H. The Journal of Physical Chemistry, Vol. 99, Issue 10 https://doi.org/10.1021/j100010a021	journal	March 1995
The HOOO radical. A matrix isolation study Nelander, B.; Engdahl, A.; Svensson, T. Chemical Physics Letters, Vol. 332, Issue 3-4 https://doi.org/10.1016/s0009-2614(00)01280-x	journal	December 2000
Theoretical study of the H+O ₃ ↔OH+O ₂ ↔O+HO ₂ system Dupuis, M.; Fitzgerald, G.; Hammond, B. The Journal of Chemical Physics, Vol. 84, Issue 5 https://doi.org/10.1063/1.450342	journal	March 1986
Rate coefficients for the relaxation of OH (v=1) by O2 at temperatures from 204–371K and by N2O from 243–372K McCabe, D. C.; Smith, I. W. M.; Rajakumar, B. Chemical Physics Letters, Vol. 421, Issue 1-3 https://doi.org/10.1016/j.cplett.2006.01.037	journal	April 2006
Nearly Degenerate Isomers of C(BH) ₂ : Cumulene, Carbene, or Carbone? Barua, Shiblee R.; Allen, Wesley D.; Kraka, Elfi Chemistry - A European Journal, Vol. 19, Issue 47 https://doi.org/10.1002/chem.201302181	journal	October 2013
HEAT: High accuracy extrapolated ab initio thermochemistry Tajti, Attila; Szalay, Péter G.; Császár, Attila G. The Journal of Chemical Physics, Vol. 121, Issue 23 https://doi.org/10.1063/1.1811608	journal	December 2004
σ Bond activation through tunneling: formation of the boron hydride cations BH _n ⁺ (n = 2, 4, 6) Qiu, Yudong; Wu, Chia-Hua; Schaefer III, Henry F. Physical Chemistry Chemical Physics, Vol. 18, Issue 5 https://doi.org/10.1039/c5cp05505a	journal	January 2016
Infrared Action Spectroscopy and Dissociation Dynamics of the HOOO Radical Derro, Erika L.; Murray, Craig; Sechler, Timothy D. The Journal of Physical Chemistry A, Vol. 111, Issue 45 https://doi.org/10.1021/jp0760915	journal	November 2007
An improved eigenvalue corrector formula for solving the Schrödinger equation for central fields Cooley, J. W. Mathematics of Computation, Vol. 15, Issue 76 https://doi.org/10.1090/s0025-5718-1961-0129566-x	journal	January 1961
Restricted open‐shell Hartree–Fock‐based many‐body perturbation theory: Theory and application of energy and gradient calculations Lauderdale, Walter J.; Stanton, John F.; Gauss, Jürgen The Journal of Chemical Physics, Vol. 97, Issue 9 https://doi.org/10.1063/1.463664	journal	November 1992
On the nature of the unusually long OO bond in HO3 and HO4 radicals Mansergas, Alex; Anglada, Josep M.; Olivella, Santiago Physical Chemistry Chemical Physics, Vol. 9, Issue 44 https://doi.org/10.1039/b711464h	journal	January 2007
Kinetic and thermodynamic properties of the F+O ₂ reaction system under high pressure and low temperature conditions Campuzano‐Jost, P.; Croce, A. E.; Hippler, H. The Journal of Chemical Physics, Vol. 102, Issue 13 https://doi.org/10.1063/1.469258	journal	April 1995
Gaussian basis sets for use in correlated molecular calculations. V. Core‐valence basis sets for boron through neon Woon, David E.; Dunning, Thom H. The Journal of Chemical Physics, Vol. 103, Issue 11 https://doi.org/10.1063/1.470645	journal	September 1995
Theoretical Characterization of Hydrogen Polyoxides: HOOH, HOOOH, HOOOOH, and HOOO Denis, Pablo A.; Ornellas, Fernando R. The Journal of Physical Chemistry A, Vol. 113, Issue 2 https://doi.org/10.1021/jp808795e	journal	January 2009
Approximate treatment of higher excitations in coupled-cluster theory. II. Extension to general single-determinant reference functions and improved approaches for the canonical Hartree–Fock case Kállay, Mihály; Gauss, Jürgen The Journal of Chemical Physics, Vol. 129, Issue 14 https://doi.org/10.1063/1.2988052	journal	October 2008
Natural bond orbital analysis: A critical overview of relationships to alternative bonding perspectives Weinhold, Frank Journal of Computational Chemistry, Vol. 33, Issue 30 https://doi.org/10.1002/jcc.23060	journal	July 2012
The puckering inversion barrier and vibrational spectrum of cyclopentene. A scaled quantum mechanical force field algorithm Allen, Wesley D.; Csaszar, Attila G.; Horner, David A. Journal of the American Chemical Society, Vol. 114, Issue 17 https://doi.org/10.1021/ja00043a032	journal	August 1992
The anharmonic force field and equilibrium molecular structure of ketene East, Allan L. L.; Allen, Wesley D.; Klippenstein, Stephen J. The Journal of Chemical Physics, Vol. 102, Issue 21 https://doi.org/10.1063/1.468842	journal	June 1995
Tunneling Isomerizations on the Potential Energy Surfaces of Formaldehyde and Methanol Radical Cations Wagner, J. Philipp; Bartlett, Marcus A.; Allen, Wesley D. ACS Earth and Space Chemistry, Vol. 1, Issue 6 https://doi.org/10.1021/acsearthspacechem.7b00068	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 Cerkovnik, Janez; Eržen, Evgen; Koller, Jože Journal of the American Chemical Society, Vol. 124, Issue 3 https://doi.org/10.1021/ja017320i	journal	January 2002
Dipole Moment of the HOOO Radical: Resolution of a Structural Enigma Liang, Tao; Magers, D. Brandon; Raston, Paul L. The Journal of Physical Chemistry Letters, Vol. 4, Issue 21 https://doi.org/10.1021/jz401927b	journal	October 2013
Note on the numerical integration of d2x/dt2 =f(x,t) Numerov, B. Astronomische Nachrichten, Vol. 230, Issue 19 https://doi.org/10.1002/asna.19272301903	journal	January 1927
Methylhydroxycarbene: Tunneling Control of a Chemical Reaction Schreiner, P. R.; Reisenauer, H. P.; Ley, D. Science, Vol. 332, Issue 6035 https://doi.org/10.1126/science.1203761	journal	June 2011
Ab Initio Treatment of Bond-Breaking Reactions: Accurate Course of HO ₃ Dissociation and Revisit to Isomerization Varandas, A. J. C. Journal of Chemical Theory and Computation, Vol. 8, Issue 2 https://doi.org/10.1021/ct200773b	journal	January 2012
An Improved Eigenvalue Corrector Formula for Solving the Schrodinger Equation for Central Fields Cooley, J. W. Mathematics of Computation, Vol. 15, Issue 76 https://doi.org/10.2307/2003025	journal	October 1961
Computations on the �-?? transition of isoprene-OH-O2 peroxy radicals Dibble, Theodore S. Journal of Computational Chemistry, Vol. 26, Issue 8 https://doi.org/10.1002/jcc.20216	journal	January 2005
The analytic evaluation of energy first derivatives for two‐configuration self‐consistent‐field configuration interaction (TCSCF‐CI) wave functions. Application to ozone and ethylene Lee, Timothy J.; Allen, Wesley D.; Schaefer, Henry F. The Journal of Chemical Physics, Vol. 87, Issue 12 https://doi.org/10.1063/1.453352	journal	December 1987
A diagnostic for determining the quality of single-reference electron correlation methods Lee, Timothy J.; Taylor, Peter R. International Journal of Quantum Chemistry, Vol. 36, Issue S23 https://doi.org/10.1002/qua.560360824	journal	April 1989
High-Resolution Study of theÃ2A′ → X2A″ Transition of HO2: Analysis of the 000–000 Band Fink, E. H.; Ramsay, D. A. Journal of Molecular Spectroscopy, Vol. 185, Issue 2 https://doi.org/10.1006/jmsp.1997.7401	journal	October 1997
A Theoretical Study of the Potential Energy Surface and Rate Constant for an O( ³ P) + HO ₂ Reaction Setokuchi, Osamu; Sato, Masaru; Matuzawa, Sadao The Journal of Physical Chemistry A, Vol. 104, Issue 14 https://doi.org/10.1021/jp993573a	journal	April 2000
On the ab initio determination of higher‐order force constants at nonstationary reference geometries Allen, Wesley D.; Császár, Attila G. The Journal of Chemical Physics, Vol. 98, Issue 4 https://doi.org/10.1063/1.464127	journal	February 1993
Observation of ν1+νn combination bands of the HOOO and DOOO radicals using infrared action spectroscopy Derro, Erika L.; Sechler, Timothy D.; Murray, Craig The Journal of Chemical Physics, Vol. 128, Issue 24 https://doi.org/10.1063/1.2945872	journal	June 2008
Determination of Molecular Structure from Microwave Spectroscopic Data Kraitchman, J. American Journal of Physics, Vol. 21, Issue 1 https://doi.org/10.1119/1.1933338	journal	January 1953
On the Correlation Problem in Atomic and Molecular Systems. Calculation of Wavefunction Components in Ursell‐Type Expansion Using Quantum‐Field Theoretical Methods Čížek, Jiří The Journal of Chemical Physics, Vol. 45, Issue 11 https://doi.org/10.1063/1.1727484	journal	December 1966
Infrared overtone spectroscopy and unimolecular decay dynamics of peroxynitrous acid Konen, Ian M.; Pollack, Ilana B.; Li, Eunice X. J. The Journal of Chemical Physics, Vol. 122, Issue 9 https://doi.org/10.1063/1.1854094	journal	March 2005
On the geometry of the HO3 radical Varner, Mychel E.; Harding, Michael E.; Gauss, Jürgen Chemical Physics, Vol. 346, Issue 1-3 https://doi.org/10.1016/j.chemphys.2008.02.001	journal	May 2008
Basis-set convergence of correlated calculations on water Helgaker, Trygve; Klopper, Wim; Koch, Henrik The Journal of Chemical Physics, Vol. 106, Issue 23 https://doi.org/10.1063/1.473863	journal	June 1997
The multichannel n -propyl + O ₂ reaction surface: Definitive theory on a model hydrocarbon oxidation mechanism Bartlett, Marcus A.; Liang, Tao; Pu, Liang The Journal of Chemical Physics, Vol. 148, Issue 9 https://doi.org/10.1063/1.5017305	journal	March 2018
The enthalpy of formation of trioxy radicals ROOO (R  H, CH3, C2H5). An ab initio study Jungkamp, Tim P. W.; Seinfeld, John H. Chemical Physics Letters, Vol. 257, Issue 1-2 https://doi.org/10.1016/0009-2614(96)00520-9	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 Zheng, Weijun; Jewitt, David; Kaiser, Ralf I. Physical Chemistry Chemical Physics, Vol. 9, Issue 20 https://doi.org/10.1039/b700814g	journal	January 2007
An efficient linear-scaling CCSD(T) method based on local natural orbitals Rolik, Zoltán; Szegedy, Lóránt; Ladjánszki, István The Journal of Chemical Physics, Vol. 139, Issue 9 https://doi.org/10.1063/1.4819401	journal	September 2013
Examining the ground and first excited states of methyl peroxy radical with high-level coupled-cluster theory Copan, Andreas V.; Schaefer, Henry F.; Agarwal, Jay Taylor & Francis https://doi.org/10.6084/m9.figshare.1477836.v1	text	January 2015
Examining the ground and first excited states of methyl peroxy radical with high-level coupled-cluster theory Copan, Andreas V.; Schaefer, Henry F.; Agarwal, Jay Taylor & Francis https://doi.org/10.6084/m9.figshare.1477836.v2	text	January 2015
Examining the ground and first excited states of methyl peroxy radical with high-level coupled-cluster theory Copan, Andreas V.; Schaefer, Henry F.; Agarwal, Jay Taylor & Francis https://doi.org/10.6084/m9.figshare.1477836	text	January 2015

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

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