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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 91, 1997 - Issue 2
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Original Articles

Double many-body expansion potential energy surface for ground-state HO3

A. J. C. VARANDAS
&
H. G. YU
Pages 301-318 | Published online: 03 Dec 2010

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M. BOGGIO-PASQUA, A.I. VORONIN, PH. HALVICK, J.-C. RAYEZ & A. J. C. VARANDAS. (2000) Coupled ab initio potential energy surfaces for the two lowest 2A′ electronic states of the C2H molecule. Molecular Physics 98:23, pages 1925-1938.
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Articles from other publishers (35)

Qixin Chen, Shuwen Zhang, Xixi Hu, Daiqian Xie & Hua Guo. (2022) Reaction Pathway Control via Reactant Vibrational Excitation and Impact on Product Vibrational Distributions: The O + HO 2 → OH + O 2 Atmospheric Reaction . The Journal of Physical Chemistry Letters 13:7, pages 1872-1878.
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Qixin Chen, Xixi Hu, Hua Guo & Daiqian Xie. (2021) Insights into the Formation of Hydroxyl Radicals with Nonthermal Vibrational Excitation in the Meinel Airglow. The Journal of Physical Chemistry Letters 12:7, pages 1822-1828.
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Qixin Chen, Xixi Hu, Hua Guo & Daiqian Xie. (2021) Theoretical H + O 3 rate coefficients from ring polymer molecular dynamics on an accurate global potential energy surface: assessing experimental uncertainties . Physical Chemistry Chemical Physics 23:5, pages 3300-3310.
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Junxiang Zuo, Qixin Chen, Xixi Hu, Hua Guo & Daiqian Xie. (2020) Theoretical Investigations of Rate Coefficients for H + O 3 and HO 2 + O Reactions on a Full-Dimensional Potential Energy Surface . The Journal of Physical Chemistry A 124:32, pages 6427-6437.
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Mingze Tian, Shejiang Liu, Lulu Wang, Hui Ding, Dan Zhao, Yongqiang Wang, Jiahao Cui, Jianfeng Fu, Jin Shang & Gang Kevin Li. (2020) Complete Degradation of Gaseous Methanol over Pt/FeO x Catalysts by Normal Temperature Catalytic Ozonation . Environmental Science & Technology 54:3, pages 1938-1945.
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Marcus A. Bartlett, Arianna H. Kazez, Henry F. Schaefer & Wesley D. Allen. (2019) Riddles of the structure and vibrational dynamics of HO3 resolved near the ab initio limit . The Journal of Chemical Physics 151:9.
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Luyao Zou, Brian M. Hays & Susanna L. Widicus Weaver. (2015) Weakly Bound Clusters in Astrochemistry? Millimeter and Submillimeter Spectroscopy of trans -HO 3 and Comparison to Astronomical Observations . The Journal of Physical Chemistry A 120:5, pages 657-667.
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Tetsuya Hama & Naoki Watanabe. (2013) Surface Processes on Interstellar Amorphous Solid Water: Adsorption, Diffusion, Tunneling Reactions, and Nuclear-Spin Conversion. Chemical Reviews 113:12, pages 8783-8839.
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Erik P. Hoy, Christine A. Schwerdtfeger & David A. Mazziotti. (2013) Relative Energies and Geometries of the cis - and trans -HO 3 Radicals from the Parametric 2-Electron Density Matrix Method . The Journal of Physical Chemistry A 117:8, pages 1817-1825.
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Y. Q. Li, Y. Z. Song, P. Song, Y. Z. Li, Y. Ding, M. T. Sun & F. C. Ma. (2012) Ab initio -based double many-body expansion potential energy surface for the first excited triplet state of the ammonia molecule . The Journal of Chemical Physics 136:19.
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A. J. C. Varandas. (2012) Ab Initio Treatment of Bond-Breaking Reactions: Accurate Course of HO 3 Dissociation and Revisit to Isomerization . Journal of Chemical Theory and Computation 8:2, pages 428-441.
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Y. Q. Li & A. J. C. Varandas. (2010) Ab-Initio-Based Global Double Many-Body Expansion Potential Energy Surface for the Electronic Ground State of the Ammonia Molecule. The Journal of Physical Chemistry A 114:24, pages 6669-6680.
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N. K. Srinivasan, M.-C. Su, J. W. Sutherland & J. V. Michael. (2005) Reflected Shock Tube Studies of High-Temperature Rate Constants for CH 3 + O 2 , H 2 CO + O 2 , and OH + O 2 . The Journal of Physical Chemistry A 109:35, pages 7902-7914.
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Kohsuke SumaYoshihiro SumiyoshiYasuki Endo. (2005) The Rotational Spectrum and Structure of the HOOO Radical. Science 308:5730, pages 1885-1886.
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Dora M. Silveira, Pedro J. S. B. Caridade & António J. C. Varandas. (2004) Dynamics Study of the O + HO 2 Reaction Using Two DMBE Potential Energy Surfaces:  The Role of Vibrational Excitation . The Journal of Physical Chemistry A 108:41, pages 8721-8730.
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A. J. C. Varandas. (2004) Are Vibrationally Excited Molecules a Clue for the “O 3 Deficit Problem” and “HO x Dilemma” in the Middle Atmosphere? . The Journal of Physical Chemistry A 108:5, pages 758-769.
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A. J. C. Varandas. (2003) Steady-State Distributions of O 2 and OH in the High Atmosphere and Implications in the Ozone Chemistry . The Journal of Physical Chemistry A 107:19, pages 3769-3777.
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Hua-Gen Yu & Trevor J. Sears. (2002) Vibrational energy levels of methyl cation. The Journal of Chemical Physics 117:2, pages 666-669.
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J. D. Garrido, P. J. S. B. Caridade & A. J. C. Varandas. (2002) Dynamics Study of the OH + O 2 Branching Atmospheric Reaction. 4. Influence of Vibrational Relaxation in Collisions Involving Highly Excited Species . The Journal of Physical Chemistry A 106:21, pages 5314-5322.
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A. Fernández-Ramos & A. J. C. Varandas. (2002) A VTST Study of the H + O 3 and O + HO 2 Reactions Using a Six-dimensional DMBE Potential Energy Surface for Ground State HO 3 . The Journal of Physical Chemistry A 106:16, pages 4077-4083.
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Lei Zhang & António J. C. Varandas. (2001) Dynamics Study of the O 2 ( v ) + HO 2 Atmospheric Reaction . The Journal of Physical Chemistry A 105:45, pages 10347-10355.
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P. J. S. B. Caridade, M. Betancourt, J. D. Garrido & A. J. C. Varandas. (2001) Dynamics Study of the OH + O 2 Branching Atmospheric Reaction. 3. Dissociation in Collisions of Vibrationally Excited Reactants . The Journal of Physical Chemistry A 105:31, pages 7435-7440.
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P. J. S. B. Caridade, L. Zhang, J. D. Garrido & A. J. C. Varandas. (2001) Dynamics Study of the OH + O 2 Branching Atmospheric Reaction. 2. Influence of Reactants Internal Energy in HO 2 and O 3 Formation . The Journal of Physical Chemistry A 105:18, pages 4395-4402.
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Osamu Setokuchi, Masaru Sato & Sadao Matuzawa. (2000) A Theoretical Study of the Potential Energy Surface and Rate Constant for an O( 3 P) + HO 2 Reaction . The Journal of Physical Chemistry A 104:14, pages 3204-3210.
Crossref
António J. C. Varandas. 2000. Reaction and Molecular Dynamics. Reaction and Molecular Dynamics 33 56 .
Guillermo Ochoa de Aspuru & María Luz Hernández. 2000. Reaction and Molecular Dynamics. Reaction and Molecular Dynamics 193 208 .
F. CacaceG. de PetrisF. PepiA. Troiani. (1999) Experimental Detection of Hydrogen Trioxide. Science 285:5424, pages 81-82.
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J. D. Garrido, P. J. S. B. Caridade & A. J. C. Varandas. (1999) Dynamics Study of the HO( v ‘=0) + O 2 ( v ‘ ‘) Branching Atmospheric Reaction. 1. Formation of Hydroperoxyl Radical . The Journal of Physical Chemistry A 103:25, pages 4815-4822.
Crossref
H. Szichman & A. J. C. Varandas. (1999) Approximate Quantum Mechanical Cross Sections and Rate Constants for the H + O 3 Atmospheric Reaction Using Novel Elastic Optimum Angle Adiabatic Approaches . The Journal of Physical Chemistry A 103:13, pages 1967-1971.
Crossref
H. Szichman, M. Baer & A. J. C. Varandas. (1998) Quantum Dynamical Rate Constant for the H + O 3 Reaction Using a Six-Dimensional Double Many-Body Expansion Potential Energy Surface Revisited . The Journal of Physical Chemistry A 102:45, pages 8909-8912.
Crossref
Maurizio Speranza. (1998) Stable vs Metastable HOOO. An Experimental Solution for an Evergreen Theoretical Dilemma. The Journal of Physical Chemistry A 102:38, pages 7535-7536.
Crossref
W. Wang, R. González-Jonte & A. J. C. Varandas. (1998) Quasiclassical Trajectory Study of the Environmental Reaction O + HO 2 → OH + O 2 . The Journal of Physical Chemistry A 102:35, pages 6935-6941.
Crossref
N. Marchand, J. C. Rayez & S. C. Smith. (1998) Theoretical Study of the Reaction CH(Χ 2 Π) + NO(Χ 2 Π). 3. Determination of the Branching Ratios . The Journal of Physical Chemistry A 102:19, pages 3358-3367.
Crossref
H. Szichman, M. Baer & A. J. C. Varandas. (1997) Quantum Dynamical Rate Constant for the H + O 3 Reaction Using a Six-Dimensional Double Many-Body Expansion Potential Energy Surface . The Journal of Physical Chemistry A 101:47, pages 8817-8821.
Crossref
P. Jimeno, J. C. Rayez, P. E. Abreu & A. J. C. Varandas. (1997) Toward a Single-Valued DMBE Potential Energy Surface for CHNO( 3 A). 1. Diatomic Fragments . The Journal of Physical Chemistry A 101:26, pages 4828-4834.
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