skip to main content
DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information

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]
+ Show Author Affiliations
  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.
Copy to clipboard
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. doi:10.1063/1.5110291.
Copy to clipboard
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. doi:10.1063/1.5110291. https://www.osti.gov/servlets/purl/1577604.
Copy to clipboard
@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}
}
Copy to clipboard
Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record
DOI:  10.1063/1.5110291
Copyright Statement
Other availability
Search WorldCat Search WorldCat to find libraries that may hold this journal
Citation Metrics:
Cited by: 5 works
Citation information provided by
Web of Science
Save / Share:
Export Metadata
Save to My Library
You must Sign In or Create an Account in order to save documents to your library.

Works referenced in this record:

Oxygen-18 Isotopic Studies of HOOO and DOOO
journal, August 2017

  • Barreau, Lou; Martinez, Oscar; Crabtree, Kyle N.
  • The Journal of Physical Chemistry A, Vol. 121, Issue 33
  • DOI: 10.1021/acs.jpca.7b05380

Potential energy surface and quantum dynamics study of rovibrational states for HO3 (X 2A″)
journal, January 2008

  • Braams, Bastiaan J.; Yu, Hua-Gen
  • Physical Chemistry Chemical Physics, Vol. 10, Issue 21
  • DOI: 10.1039/b801928b

Relativistic effects at the correlated level. An application to interhalogens
journal, December 1993

Adiabatic approximations to internal rotation
journal, June 2006

  • Allen, Wesley D.; Bodi, Andras; Szalay, Viktor
  • The Journal of Chemical Physics, Vol. 124, Issue 22
  • DOI: 10.1063/1.2207614

The Thermodynamics of the Elusive HO3 Radical
journal, June 2010

The Vibration-Rotation Energies of Molecules
journal, April 1951

Experimental Detection of Hydrogen Trioxide
journal, July 1999

A full coupled‐cluster singles and doubles model: The inclusion of disconnected triples
journal, February 1982

  • Purvis, George D.; Bartlett, Rodney J.
  • The Journal of Chemical Physics, Vol. 76, Issue 4
  • DOI: 10.1063/1.443164

Detailed course of the O+HO 2 reaction
journal, January 1985

  • Sridharan, U. C.; Klein, F. S.; Kaufman, F.
  • The Journal of Chemical Physics, Vol. 82, Issue 1
  • DOI: 10.1063/1.448973

Detection and characterization of alkyl peroxy radicals using cavity ringdown spectroscopy
journal, June 2000

  • Pushkarsky, Michael B.; Zalyubovsky, Sergey J.; Miller, Terry A.
  • The Journal of Chemical Physics, Vol. 112, Issue 24
  • DOI: 10.1063/1.481705

Variational vibrational calculations using high-order anharmonic force fields
journal, December 2004

  • Czakó, Gábor; Furtenbacher, Tibor; Császár *, Attila G.
  • Molecular Physics, Vol. 102, Issue 23-24
  • DOI: 10.1080/0026897042000274991

Low temperature kinetics: the association of OH radicals with O2
journal, January 2010

  • Tizniti, Meryem; Le Picard, Sébastien D.; Canosa, André
  • Physical Chemistry Chemical Physics, Vol. 12, Issue 39
  • DOI: 10.1039/c0cp00591f

The ab initio limit quartic force field of BH 3
journal, August 2005

  • Schuurman, Michael S.; Allen, Wesley D.; Schaefer, Henry F.
  • Journal of Computational Chemistry, Vol. 26, Issue 11
  • DOI: 10.1002/jcc.20238

On the accuracy of molecular properties by coupled-cluster methods for some difficult examples: Oxygen atom, iron atom, and cyano radical
journal, September 1994

  • Urban, Miroslav; Watts, John D.; Bartlett, Rodney J.
  • International Journal of Quantum Chemistry, Vol. 52, Issue 1
  • DOI: 10.1002/qua.560520121

Approximate treatment of higher excitations in coupled-cluster theory
journal, December 2005

  • Kállay, Mihály; Gauss, Jürgen
  • The Journal of Chemical Physics, Vol. 123, Issue 21
  • DOI: 10.1063/1.2121589

An alternative calculation of the vibrational potential energy distribution
journal, November 1971

On the molecular structure of HOOO
journal, January 2012

  • McCarthy, Michael C.; Lattanzi, Valerio; Kokkin, Damian
  • The Journal of Chemical Physics, Vol. 136, Issue 3
  • DOI: 10.1063/1.3673875

Helium Nanodroplet Isolation Spectroscopy and ab Initio Calculations of HO 3 (O 2 ) n Clusters
journal, November 2012

Infrared spectroscopy of HOOO and DOOO in 4 He nanodroplets
journal, November 2012

  • Raston, Paul L.; Liang, Tao; Douberly, Gary E.
  • The Journal of Chemical Physics, Vol. 137, Issue 18
  • DOI: 10.1063/1.4764298

Perturbation Theory Approach to Intermolecular Potential Energy Surfaces of van der Waals Complexes
journal, November 1994

  • Jeziorski, Bogumil; Moszynski, Robert; Szalewicz, Krzysztof
  • Chemical Reviews, Vol. 94, Issue 7
  • DOI: 10.1021/cr00031a008

Ab initio theoretical calculation and potential energy surface for ground-state HO3
journal, February 2001

General derivative relations for anharmonic force fields
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
journal, April 1986

  • Handy, Nicholas C.; Yamaguchi, Yukio; Schaefer, Henry F.
  • The Journal of Chemical Physics, Vol. 84, Issue 8
  • DOI: 10.1063/1.450020

Self‐Consistent Orbitals for Radicals
journal, March 1954

  • Pople, J. A.; Nesbet, R. K.
  • The Journal of Chemical Physics, Vol. 22, Issue 3
  • DOI: 10.1063/1.1740120

Das Rotationsschwingungsspektrum des Wasserdampfes. I
journal, May 1933

Determination of Molecular Structures from Ground State Rotational Constants
journal, October 1958

  • Costain, C. C.
  • The Journal of Chemical Physics, Vol. 29, Issue 4
  • DOI: 10.1063/1.1744602

Experimental Vibrational Zero-Point Energies: Diatomic Molecules
journal, June 2007

  • Irikura, Karl K.
  • Journal of Physical and Chemical Reference Data, Vol. 36, Issue 2
  • DOI: 10.1063/1.2436891

Is HO3 minimum cis or trans? An analytic full-dimensional ab initio isomerization path
journal, January 2011

  • Varandas, A. J. C.
  • Physical Chemistry Chemical Physics, Vol. 13, Issue 20
  • DOI: 10.1039/c1cp20221a

Application of systematic sequences of wave functions to the water dimer
journal, April 1992

  • Feller, David
  • The Journal of Chemical Physics, Vol. 96, Issue 8
  • DOI: 10.1063/1.462652

Some Studies Concerning Rotating Axes and Polyatomic Molecules
journal, April 1935

The heat of formation of NCO
journal, September 1993

  • East, Allan L. L.; Allen, Wesley D.
  • The Journal of Chemical Physics, Vol. 99, Issue 6
  • DOI: 10.1063/1.466062

The Water Vapor Molecule
journal, January 1940

Concerning zero‐point vibrational energy corrections to electronic energies
journal, October 1991

  • Grev, Roger S.; Janssen, Curtis L.; Schaefer, Henry F.
  • The Journal of Chemical Physics, Vol. 95, Issue 7
  • DOI: 10.1063/1.461680

Intricate Conformational Tunneling in Carbonic Acid Monomethyl Ester
journal, March 2018

  • Linden, Michael M.; Wagner, J. Philipp; Bernhardt, Bastian
  • The Journal of Physical Chemistry Letters, Vol. 9, Issue 7
  • DOI: 10.1021/acs.jpclett.8b00295

Double many-body expansion potential energy surface for ground-state HO3
journal, June 1997

Dissociation Energy of the HOOO Radical
journal, October 2009

  • Varner, Mychel E.; Harding, Michael E.; Vázquez, Juana
  • The Journal of Physical Chemistry A, Vol. 113, Issue 42
  • DOI: 10.1021/jp907262s

Calculation of inertia defect
journal, January 1961

Active Thermochemical Tables: thermochemistry for the 21st century
journal, January 2005

  • Ruscic, Branko; Pinzon, Reinhardt E.; Laszewski, Gregor von
  • Journal of Physics: Conference Series, Vol. 16
  • DOI: 10.1088/1742-6596/16/1/078

Benchmark Thermochemistry of the Hydroperoxyl Radical †
journal, April 2004

  • Flowers, Bradley A.; Szalay, Péter G.; Stanton, John F.
  • The Journal of Physical Chemistry A, Vol. 108, Issue 15
  • DOI: 10.1021/jp037347j

The equilibrium structure of hydrogen peroxide
journal, January 2018

  • Baraban, Joshua H.; Changala, P. Bryan; Stanton, John F.
  • Journal of Molecular Spectroscopy, Vol. 343
  • DOI: 10.1016/j.jms.2017.09.014

The far-infrared Laser Magnetic Resonance Spectrum of the OH radical
journal, April 1981

The Rotational Spectrum and Structure of the HOOO Radical
journal, June 2005

Ab initio study of the elusive HO3(X2A″) radical and the reaction
journal, December 2013

Many-body perturbation theory with a restricted open-shell Hartree—Fock reference
journal, November 1991

A fifth-order perturbation comparison of electron correlation theories
journal, May 1989

An open-shell restricted Hartree—Fock perturbation theory based on symmetric spin orbitals
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
journal, December 1973

  • Blint, Richard J.; Newton, Marshall D.
  • The Journal of Chemical Physics, Vol. 59, Issue 12
  • DOI: 10.1063/1.1680001

Complete basis set and density functional determination of the enthalpy of formation of the controversial HO3 radical: a discrepancy between theory and experiment
journal, November 2002

Weakly Bound Clusters in Astrochemistry? Millimeter and Submillimeter Spectroscopy of trans -HO 3 and Comparison to Astronomical Observations
journal, December 2015

  • Zou, Luyao; Hays, Brian M.; Weaver, Susanna L. Widicus
  • The Journal of Physical Chemistry A, Vol. 120, Issue 5
  • DOI: 10.1021/acs.jpca.5b09624

Stability of the Hydrogen Trioxy Radical via Infrared Action Spectroscopy
journal, June 2007

  • Murray, Craig; Derro, Erika L.; Sechler, Timothy D.
  • The Journal of Physical Chemistry A, Vol. 111, Issue 22
  • DOI: 10.1021/jp071473w

Force-field calculation and geometry of the HOOO radical
journal, September 2013

  • Suma, Kohsuke; Sumiyoshi, Yoshihiro; Endo, Yasuki
  • The Journal of Chemical Physics, Vol. 139, Issue 9
  • DOI: 10.1063/1.4819323

Infrared Action Spectroscopy of the OD Stretch Fundamental and Overtone Transitions of the DOOO Radical †
journal, October 2008

  • Derro, Erika L.; Sechler, Timothy D.; Murray, Craig
  • The Journal of Physical Chemistry A, Vol. 112, Issue 39
  • DOI: 10.1021/jp801232a

Enthalpy of formation and anharmonic force field of diacetylene
journal, January 2009

  • Simmonett, Andrew C.; Schaefer, Henry F.; Allen, Wesley D.
  • The Journal of Chemical Physics, Vol. 130, Issue 4
  • DOI: 10.1063/1.3054917

The full CCSDT model for molecular electronic structure
journal, June 1987

  • Noga, Jozef; Bartlett, Rodney J.
  • The Journal of Chemical Physics, Vol. 86, Issue 12
  • DOI: 10.1063/1.452353

Infrared chemiluminescence studies using a SISAM spectrometer. Reactions producing vibrationally excited OH
journal, January 1987

  • Klenerman, David; Smith, Ian W. M.
  • Journal of the Chemical Society, Faraday Transactions 2, Vol. 83, Issue 1
  • DOI: 10.1039/f29878300229

Weakly Bound Molecules in the Atmosphere: A Case Study of HOOO
journal, March 2009

  • Murray, Craig; Derro, Erika L.; Sechler, Timothy D.
  • Accounts of Chemical Research, Vol. 42, Issue 3
  • DOI: 10.1021/ar8001987

Infrared Detection of HO 2 and HO 3 Radicals in Water Ice
journal, July 2006

  • Cooper, Paul D.; Moore, Marla H.; Hudson, Reggie L.
  • The Journal of Physical Chemistry A, Vol. 110, Issue 26
  • DOI: 10.1021/jp062765k

Relative Energies and Geometries of the cis - and trans -HO 3 Radicals from the Parametric 2-Electron Density Matrix Method
journal, February 2013

  • Hoy, Erik P.; Schwerdtfeger, Christine A.; Mazziotti, David A.
  • The Journal of Physical Chemistry A, Vol. 117, Issue 8
  • DOI: 10.1021/jp3105562

Characterization of the X ̃  1 A ’ state of isocyanic acid
journal, January 1993

  • East, Allan L. L.; Johnson, Christopher S.; Allen, Wesley D.
  • The Journal of Chemical Physics, Vol. 98, Issue 2
  • DOI: 10.1063/1.464298

Hyperfine structure of the hydroxyl free radical (OH) in electric and magnetic fields
journal, April 2015

A theoretical characterization of reactions of HOOO radical with guanine: formation of 8-oxoguanine
journal, February 2018

Note on an Approximation Treatment for Many-Electron Systems
journal, October 1934

Calculation of inertia defect
journal, January 1962

Benchmark calculations with correlated molecular wave functions. IV. The classical barrier height of the H+H 2 →H 2 +H reaction
journal, May 1994

  • Peterson, Kirk A.; Woon, David E.; Dunning, Thom H.
  • The Journal of Chemical Physics, Vol. 100, Issue 10
  • DOI: 10.1063/1.466884

In pursuit of the ab initio limit for conformational energy prototypes
journal, June 1998

  • Császár, Attila G.; Allen, Wesley D.; Schaefer, Henry F.
  • The Journal of Chemical Physics, Vol. 108, Issue 23
  • DOI: 10.1063/1.476449

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

On the Dissociation of Ground State trans -HOOO Radical: A Theoretical Study
journal, August 2010

  • Anglada, Josep M.; Olivella, Santiago; Solé, Albert
  • Journal of Chemical Theory and Computation, Vol. 6, Issue 9
  • DOI: 10.1021/ct100358e

Analysis of the HOOO torsional potential
journal, January 2011

  • Beames, Joseph M.; Lester, Marsha I.; Murray, Craig
  • The Journal of Chemical Physics, Vol. 134, Issue 4
  • DOI: 10.1063/1.3518415

Capture of hydroxymethylene and its fast disappearance through tunnelling
journal, June 2008

  • Schreiner, Peter R.; Reisenauer, Hans Peter; Pickard IV, Frank C.
  • Nature, Vol. 453, Issue 7197
  • DOI: 10.1038/nature07010

Odd-hydrogen: An account on electronic structure, kinetics, and role of water in mediating reactions with atmospheric ozone. Just a catalyst or far beyond?
journal, November 2013

  • Varandas, António J. C.
  • International Journal of Quantum Chemistry, Vol. 114, Issue 20
  • DOI: 10.1002/qua.24580

Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen
journal, January 1989

  • Dunning, Thom H.
  • The Journal of Chemical Physics, Vol. 90, Issue 2
  • DOI: 10.1063/1.456153

Domino Tunneling
journal, June 2015

  • Schreiner, Peter R.; Wagner, J. Philipp; Reisenauer, Hans Peter
  • Journal of the American Chemical Society, Vol. 137, Issue 24
  • DOI: 10.1021/jacs.5b03322

Anchoring the Absolute Proton Affinity Scale
journal, July 2008

  • Czakó, Gábor; Mátyus, Edit; Simmonett, Andrew C.
  • Journal of Chemical Theory and Computation, Vol. 4, Issue 8
  • DOI: 10.1021/ct800082r

Structure of the HOOO Radical in Liquid Water: A Theoretical Study
journal, January 2006

The coupled‐cluster single, double, triple, and quadruple excitation method
journal, September 1992

  • Kucharski, Stanislaw A.; Bartlett, Rodney J.
  • The Journal of Chemical Physics, Vol. 97, Issue 6
  • DOI: 10.1063/1.463930

The accuracy of rotational constants predicted by high-level quantum-chemical calculations. I. molecules containing first-row atoms
journal, May 2008

  • Puzzarini, Cristina; Heckert, Miriam; Gauss, Jürgen
  • The Journal of Chemical Physics, Vol. 128, Issue 19
  • DOI: 10.1063/1.2912941

CAS SCF and contracted CI calculations on the HO3 radical
journal, November 1984

Water Complexation as a Means of Stabilizing the Metastable HO 3 Radical
journal, September 1999

  • Aloisio, Simone; Francisco, Joseph S.
  • Journal of the American Chemical Society, Vol. 121, Issue 37
  • DOI: 10.1021/ja991001y

On the stability of the elusive HO3 radical
journal, January 2011

  • Varandas, A. J. C.
  • Physical Chemistry Chemical Physics, Vol. 13, Issue 34
  • DOI: 10.1039/c1cp20791a

Taming the low-lying electronic states of FeH
journal, December 2012

  • DeYonker, Nathan J.; Allen, Wesley D.
  • The Journal of Chemical Physics, Vol. 137, Issue 23
  • DOI: 10.1063/1.4767771

Infrared absorption spectra of matrix-isolated cis, cis -HOONO and its ab initio CCSD(T) anharmonic vibrational bands
journal, February 2006

  • Zhang, Xu; Nimlos, Mark R.; Ellison, G. Barney
  • The Journal of Chemical Physics, Vol. 124, Issue 8
  • DOI: 10.1063/1.2163343

Coupled-cluster methods including noniterative corrections for quadruple excitations
journal, August 2005

  • Bomble, Yannick J.; Stanton, John F.; Kállay, Mihály
  • The Journal of Chemical Physics, Vol. 123, Issue 5
  • DOI: 10.1063/1.1950567

Structures on the Singlet and Triplet O3H2 Potential Energy Surfaces: Implications for Photonucleation of Water in the Presence of Molecular Oxygen
journal, March 1995

  • Vincent, Mark A.; Hillier, Ian H.
  • The Journal of Physical Chemistry, Vol. 99, Issue 10
  • DOI: 10.1021/j100010a021

The HOOO radical. A matrix isolation study
journal, December 2000

Theoretical study of the H+O 3 ↔OH+O 2 ↔O+HO 2 system
journal, March 1986

  • Dupuis, M.; Fitzgerald, G.; Hammond, B.
  • The Journal of Chemical Physics, Vol. 84, Issue 5
  • DOI: 10.1063/1.450342

Rate coefficients for the relaxation of OH (v=1) by O2 at temperatures from 204–371K and by N2O from 243–372K
journal, April 2006

Nearly Degenerate Isomers of C(BH) 2 : Cumulene, Carbene, or Carbone?
journal, October 2013

  • Barua, Shiblee R.; Allen, Wesley D.; Kraka, Elfi
  • Chemistry - A European Journal, Vol. 19, Issue 47
  • DOI: 10.1002/chem.201302181

HEAT: High accuracy extrapolated ab initio thermochemistry
journal, December 2004

  • Tajti, Attila; Szalay, Péter G.; Császár, Attila G.
  • The Journal of Chemical Physics, Vol. 121, Issue 23
  • DOI: 10.1063/1.1811608

σ Bond activation through tunneling: formation of the boron hydride cations BH n + (n = 2, 4, 6)
journal, January 2016

  • Qiu, Yudong; Wu, Chia-Hua; Schaefer III, Henry F.
  • Physical Chemistry Chemical Physics, Vol. 18, Issue 5
  • DOI: 10.1039/c5cp05505a

Infrared Action Spectroscopy and Dissociation Dynamics of the HOOO Radical
journal, November 2007

  • Derro, Erika L.; Murray, Craig; Sechler, Timothy D.
  • The Journal of Physical Chemistry A, Vol. 111, Issue 45
  • DOI: 10.1021/jp0760915

Restricted open‐shell Hartree–Fock‐based many‐body perturbation theory: Theory and application of energy and gradient calculations
journal, November 1992

  • Lauderdale, Walter J.; Stanton, John F.; Gauss, Jürgen
  • The Journal of Chemical Physics, Vol. 97, Issue 9
  • DOI: 10.1063/1.463664

On the nature of the unusually long OO bond in HO3 and HO4 radicals
journal, January 2007

  • Mansergas, Alex; Anglada, Josep M.; Olivella, Santiago
  • Physical Chemistry Chemical Physics, Vol. 9, Issue 44
  • DOI: 10.1039/b711464h

Kinetic and thermodynamic properties of the F+O 2 reaction system under high pressure and low temperature conditions
journal, April 1995

  • Campuzano‐Jost, P.; Croce, A. E.; Hippler, H.
  • The Journal of Chemical Physics, Vol. 102, Issue 13
  • DOI: 10.1063/1.469258

Gaussian basis sets for use in correlated molecular calculations. V. Core‐valence basis sets for boron through neon
journal, September 1995

  • Woon, David E.; Dunning, Thom H.
  • The Journal of Chemical Physics, Vol. 103, Issue 11
  • DOI: 10.1063/1.470645

Theoretical Characterization of Hydrogen Polyoxides: HOOH, HOOOH, HOOOOH, and HOOO
journal, January 2009

  • Denis, Pablo A.; Ornellas, Fernando R.
  • The Journal of Physical Chemistry A, Vol. 113, Issue 2
  • DOI: 10.1021/jp808795e

Natural bond orbital analysis: A critical overview of relationships to alternative bonding perspectives
journal, July 2012

  • Weinhold, Frank
  • Journal of Computational Chemistry, Vol. 33, Issue 30
  • DOI: 10.1002/jcc.23060

The puckering inversion barrier and vibrational spectrum of cyclopentene. A scaled quantum mechanical force field algorithm
journal, August 1992

  • Allen, Wesley D.; Csaszar, Attila G.; Horner, David A.
  • Journal of the American Chemical Society, Vol. 114, Issue 17
  • DOI: 10.1021/ja00043a032

The anharmonic force field and equilibrium molecular structure of ketene
journal, June 1995

  • East, Allan L. L.; Allen, Wesley D.; Klippenstein, Stephen J.
  • The Journal of Chemical Physics, Vol. 102, Issue 21
  • DOI: 10.1063/1.468842

Tunneling Isomerizations on the Potential Energy Surfaces of Formaldehyde and Methanol Radical Cations
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

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
    [ × clear filter / sort ]

    Similar Records in DOE PAGES and OSTI.GOV collections: