english  Spectroscopy & Molecular Properties of Ozone
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Potential / Dipole / Global calculations

  1. M.J. Klein, F.F. Cleveland, A.G. Meister, Force Constants, Frequency Assignments, and Thermodynamic Properties of Ozone // J. Chem. Phys., 19, 1068-1069 (1951) (doi:10.1063/1.1748465)
  2. F.F. Cleveland, M.J. Klein, Potential Constants and Thermodynamic Properties of Ozone // J. Chem. Phys., 20, 337-338 (1952) (doi:10.1063/1.1700405)
  3. J. Pliva, V. Spirko, D. Papousek, Anharmonic Potential Functions of Polyatomic Molecules. Part VII. Iterational Calculation of Anharmonic Corrections to Fundamental Frequencies // J. Mol. Spectrosc., 23, 331-342 (1967) (doi:10.1016/S0022-2852(67)80022-5)
  4. D.E. Freeman, Determination of Molecular Vibrational Force Constants from Kinematically Defined Normal Coordinates // J. Mol. Spectrosc., 27, 27-43 (1968) (doi:10.1016/0022-2852(68)90017-9)
  5. D.E. Freeman, On a New Method for the Calculation of Dipole Moment Derivatives from Infrared Intensities // Chem. Phys. Lett., 4, 165-166 (1969) (doi:10.1016/0009-2614(69)80087-4)
  6. T. Tanaka, Y. Morino, Coriolis Interaction and Anharmonic Potential Function of Ozone from the Microwave Spectra in the Excited Vibrational States // J. Mol. Spectrosc., 33, 538-551 (1970) (doi:10.1016/0022-2852(70)90148-7)
  7. A.R. Hoy, I.M. Mills, G. Strey, Anharmonic Force Constant Calculations // Mol. Phys., 24, 1265-1290 (1972) (doi:10.1080/00268977200102361)
  8. D.F. Smith, Jr., Anharmonic Force Field of Ozone // Spectrochimica Acta, 29A, 1517-1523 (1973) (doi:10.1016/0584-8539(73)80215-6)
  9. A. Barbe, C. Secroun, P. Jouve, Infrared Spectra of 16O3 and 18O3: Darling and Dennison Resonance and Anharmonic Potential Function of Ozone // J. Mol. Spectrosc., 49, 171-182 (1974) (doi:10.1016/0022-2852(74)90267-7)
  10. G.D. Carney, L.A. Curtiss, S.R. Langhoff, Improved Potential Functions for Bent AB2 Molecules: Water and Ozone // J. Mol. Spectrosc., 61, 371-381 (1976) (doi:10.1016/0022-2852(76)90328-3)
  11. J.N. Murrell, K.S. Sorbie, A.J.C. Varandas, Analytical Potentials for Triatomic Molecules from Spectroscopic Data: II. Application to Ozone // Mol. Phys., 32, 443-472 (1976) (doi:10.1080/00268977600102741)
  12. P. Hennig, G. Strey, Anharmonic Force Field and Isotopic Relations of Ozone // Z. Naurforsch., 31, 244-250 (1976)
  13. R.R. Lucchese, H.F. Schaefer III, Energy Separation Between the Open (C2v) and Closed (D3h) Forms of Ozone // J. Chem. Phys., 67, 848-849 (1977) (doi:10.1063/1.434854)
  14. P.J. Hay, T.H. Dunning Jr., Geometries and Energies of the Excited States of O3 from ab initio Potential Energy Surfaces // J. Chem. Phys., 67, 2290-2303 (1977) (doi:10.1063/1.435064)
  15. G.D. Carney, S.R. Langhoff, L.A. Curtiss, Variational Calculations of Vibrational Properties of Ozone // J. Chem. Phys., 66, 3724-3738 (1977) (doi:10.1063/1.434411)
  16. J.N. Murrell, S. Frantos, An Analytical Function for the Potential Energy Surface of Ozone // Mol. Phys., 34, 1185-1188 (1977) (doi:10.1080/00268977700102431)
  17. P.B. Burton, The Cyclic Ozone Isomer // J. Chem. Phys., 71, 961-972 (1979) (doi:10.1063/1.438387)
  18. G.D. Carney, S. Giorgianni, K. Narahari Rao, Strengths of Ozone Fundamentals in the Infrared: Variational Calculations // J. Mol. Spectrosc., 80, 158-165 (1980) (doi:10.1016/0022-2852(80)90277-5)
  19. A.J.C. Varandas, J.N. Murrell, Dynamics of the 18O+16O2 (v=0) Exchange Reaction on a New Potential Energy Surface for Ground-State Ozone // Chem. Phys. Lett., 88, 1-6 (1982) (doi:10.1016/0009-2614(82)80058-4)
  20. D.G. Imre, J.L. Kinsey, R.W. Field, D.H. Katayama, Spectroscopic Characterization of Repulsive Potential Energy Surfaces: Fluorescence Spectrum of Ozone // J. Phys. Chem., 86, 2564-2566 (1982) (doi:10.1021/j100211a004)
  21. S. Carter, I.M. Mills, J.N. Murrel, A.J.C. Varandas, Analytical Potentials for Thriatomic Molecules. IX. The Prediction of Anharmonic Force Constants from Potential Energy Surfaces Based on Harmonic Force Fields and Dissociation Energies for SO2 and O3 // Mol. Phys., 45, 1053-1066 (1982) (doi:10.1080/00268978200100801)
  22. M.G. Sheppard, R.B. Walker, Wigner Method Studies of Ozone Photodissociation // J. Chem. Phys., 78, 7191-7199 (1983) (doi:10.1063/1.444760)
  23. J.N. Murrell, S. Carter, S.C. Farantos, P. Huxley, A.J.C. Varandas, Molecular Potential Energy Function // Wiley, Chichester (1984)
  24. R.O. Jones, Energy Surfaces of Low-Lying States of O3 and SO2 // J. Chem. Phys., 82, 325-332 (1985) (doi:10.1063/1.448804)
  25. S.M. Adler-Golden, S.R. Langhoff, C.W. Bauschlicher Jr., G.D. Garney, Theoretical Calculation of Ozone Vibrational Infrared Intensities // J. Chem. Phys., 83, 255-264 (1985) (doi:10.1063/1.449818)
  26. O. Atabek, S. Miret-Artes, M. Jacon, Three-Dimensional Quantum Calculation of the Vibrational Energy Levels of Ozone // J. Chem. Phys., 83, 1769-1777 (1985) (doi:10.1063/1.449365)
  27. A.J.C. Varandas, A.A.C.C. Pais, A Realistic Double Many-Body Expansion (DMBE) Potential Energy Surface for Ground-State O3 from a Multiproperty Fit to ab initio Calculations, and to Experimental Spectroscopic, Inelastic Scattering, and Kinetic Isotope Thermal Rate Data // Mol. Phys., 65, 843-860 (1988) (doi:10.1080/00268978800101451)
  28. J.F. Stanton, W.N. Lipscomb, D.H. Magers, R.J. Bartlett, Highly Correlated Single-Reference Studies of the O3 Potential Surface. I. Effects of High Order Excitations on the Equilibrium Structure and Harmonic Force Field of Ozone // J. Chem. Phys., 90, 1077-1083 (1989) (doi:10.1063/1.456161)
  29. G.E. Scuseria, T.J. Lee, A.C. Scheiner, H.F. Schaefer III, Ordering of the O-O Stretching Vibrational Frequencies in Ozone // J. Chem. Phys., 90, 5635-5637 (1989) (doi:10.1063/1.456417)
  30. D.H. Magers, W.N. Lipscomb, R.J. Bartlett, J.F. Stanton, The Equilibrium Structure and Harmonic Vibrational Frequencies of Ozone: Coupled Cluster Results Including Triple Excitations // J. Chem. Phys., 91, 1945-1947 (1989) (doi:10.1063/1.457053)
  31. A. Bastida, J. Zuniga, A. Requena, Improved Analytic Potential Models for Bent AB2 Molecules // J. Mol. Spectrosc., 136, 185-196 (1989) (doi:10.1016/0022-2852(89)90231-2)
  32. K.A. Peterson, R.C. Mayrhofer, E.L. Sibert III, R.C. Woods, Complete Active Space Self-Consistent Field Potential Energy Surfaces, Dipole Moment Functions, and Spectroscopic Properties of O3 , CF2 , NO2- , and NF2+ // J. Chem. Phys., 94, 414-430 (1991) (doi:10.1063/1.460357)
  33. J.M. Standard, M.E. Kellman, Potential Energy Surfaces from Highly Excited Spectra Using the Bootstrap Fitting Method: Two-Dimensional Surfaces for Water and Ozone // J. Chem. Phys., 94, 4714-4725 (1991) (doi:10.1063/1.460583)
  34. S.S. Xantheas, G.J. Atchity, S.T. Elbert, K. Ruedenberg, Potential Energy Surfaces of Ozone. I // J. Chem. Phys., 94, 8054-8069 (1991) (doi:10.1063/1.460140)
  35. K. Yamashida, K. Morokuma, F. Le Quere, C. Leforestier, New ab initio Potential Surfaces and Three-Dimentional Quantum Dynamics for Transition State Spectroscopy in Ozone Photodissociation // Chem. Phys. Lett., 191, 515-520 (1992) (doi:10.1016/0009-2614(92)85582-U)
  36. Banichevich, S.D. Peyrimoff, F. Grein, Potential Energy Surface of Ozone in Its Ground State and in the First-Lying Eight Excited States // Chem. Phys., 178, 155-188 (1993) (doi:10.1016/0301-0104(93)85059-H)
  37. A. Gross, G.D. Billing, Isotope Effects on the Rate Constants for the Processes O2 + O -> O + O2 and O2 + O + Ar -> O3 + Ar On a Modified Ground-State Potential Energy Surface for Ozone // Chem. Phys., 217, 1-18 (1997) (doi:10.1016/S0301-0104(97)84555-7)
  38. O. Sulakshina, Yu. Borkov, Derivatives of the Dipole Moment Functions for Isotopic Species of the Ozone Molecule // Atmos. Ocean. Opt., 11, 18-22 (1998)
  39. G. Yan, H. Xian, D. Xie, A Refined Potential Energy Surface and the Rovibrational States for the Electronic Ground State of Ozone // Mol. Phys., 93, 867-872 (1998) (doi:10.1080/002689798168556)
  40. Vl.G. Tyuterev, S.A. Tashkun, P. Jensen, A. Barbe, T. Cours, Determination of the Effective Ground State Potential Energy Function of Ozone from High-Resolution Infrared Spectra // J. Mol. Spectrosc., 198, 57-76 (1999) (doi:10.1006/jmsp.1999.7928)
  41. Y. Zheng, S. Ding, Algebraic Approach to the Potential Energy Surface for the Electonic Ground State of Ozone // Chem. Phys., 255, 217-221 (2000) (doi:10.1016/S0301-0104(00)00033-1)
  42. Vl.G. Tyuterev, S.A. Tashkun, D.W. Schwenke, P. Jensen, T. Cours, A. Barbe, M. Jacon, Variational EKE-Calculations of Rovibrational Energies of the Ozone Molecule from an Empirical Potential Function // Chem. Phys. Lett., 316, 271-279 (2000) (doi:10.1016/S0009-2614(99)01228-2)
  43. A.J.C. Varandas, L. Zhang, Test Studies on the Potential Energy Surface and Rate Constant for the OH+O3 Atmospheric Reaction // Chem. Phys. Lett., 331, 474-482 (2000) (doi:10.1016/S0009-2614(00)01222-7)
  44. D. Xie, H. Guo, K.A. Peterson, Accurate ab initio Near-Equilibrium Potential Energy and Dipole Moment Functions of the Ground Electronic State of Ozone // J. Chem. Phys., 112, 8378-8386 (2000) (doi:10.1063/1.481442)
  45. O.N. Sulakshina, Yu. Borkov, Vl.G. Tyuterev, A. Barbe, Third-Order Derivatives of the Dipole Moment Function for the Ozone Molecule // J. Chem. Phys., 113, 10572-10582 (2000) (doi:10.1063/1.1290614)
  46. Vl.G. Tyuterev, T. Cours, S.A. Tashkun, A. Barbe et P. Jensen, The Potential Function of the Ozone Molecule: Global Calculations of the Rovibrational States and the Dissociation Behavior // SPIE Proceeding Series, 4063, 142-151 (2000) (doi:10.1117/12.375367)
  47. S.Y. Lin, K.L. Han, G.Z. He, Effects of the Transition Dipole Moment Function on the Dynamics of Ozone Photodissociation: An Exact 3D Quantum Mechanical Study // Chem. Phys., 273, 169-174 (2001) (doi:10.1016/S0301-0104(01)00485-2)
  48. R. Siebert, R. Schinke, M. Bittererova, Specroscopy of Ozone at the Dissocition Threshold. Quantum Calculation of Bound and Resonance States on a new Global Potential Energy Surface // Phys. Chem. Chem. Phys., 3, 1795-1798 (2001) (doi:10.1039/B102830H)
  49. R. Siebert, P. Fleurat-Lessard, R. Schinke, M. Bittererova, S.C. Farantos, The Vibrational Energies of Ozone up to the Dissociation Threshold: Dynamics calculations on an Accurate Potential Surface // J. Chem. Phys., 116, 9749-9767 (2002) (doi:10.1063/1.1473664)
  50. Y.Q. Gao, W.C. Chen, R.A. Marcus, A Theoretical Study of Ozone Effects Using a Modified ab initio Potential Enegy Surface // J. Chem. Phys., 117, 1536-1543 (2002) (doi:10.1063/1.1488577)
  51. A. Barbe, A. Chichery, T. Cours, Vl.G. Tyuterev, J.J. Plateaux, Update of the Anharmonic Force Field Parameters of the Ozone Molecule // J. Mol. Structure, 616, 55-65 (2002) (doi:10.1016/S0022-2860(02)00183-7)
  52. M.H. Palmer, A.D. Nelson, An ab initio Molecular Orbital Study of the Electronically Excited and Cationic States of the Ozone Molecule and a Comparison with Spectral Data // Mol. Phys., 100, 3601-3614 (2002) (doi:10.1080/0026897021000014893)
  53. D. Babikov, B.K. Kendrick, R.B. Walker, R.T. Pack, P. Fleurat-Lessard, R. Schinke, Metastable States of Ozone Calculated on an Accurate Potential Energy Surface // J. Chem. Phys., 118, 6298-6308 (2003) (doi:10.1063/1.1557936)
  54. R. Siebert, R. Schinke, The Vibrational Spectrum of Cyclic Ozone // J. Chem. Phys., 119, 3092-3097 (2003) (doi:10.1063/1.1588631)
  55. S.Yu. Grebenshchikov, R. Schinke, P. Fleurat-Lessard, M. Joyeux, Van der Waals States in Ozone and Their Influence on the Threshold Spectrum of O3(X1A1). I. Bound States // J. Chem. Phys., 119, 6512-6523 (2003) (doi:10.1063/1.1603737)
  56. M. Artmanov, T.S. Ho, H. Rabitz, Quantum Optimal Control of Ozone Isomerization // Chem. Phys., 305, 213-222 (2004) (doi:10.1016/j.chemphys.2004.06.061)
  57. I. Ljubic, A. Sabljic, Systematic CASPT2 Analysis of the Geometry and Force Field of Ozone with Extrapolation to the Infinite Basis Set // Chem. Phys. Lett., 385, 214-219 (2004) (doi:10.1016/j.cplett.2003.12.099)
  58. H.S. Lee, J.C. Light, Vibrational Energy Levels of Ozone up to Dissociation Revisited // J. Chem. Phys., 120, 5859-5862 (2004) (doi:10.1063/1.1691403)
  59. M. Joyeux, R. Schinke, S.Yu. Grebenshchikov, Semiclassical dynamics of the Van der Waals States States in O3 (X1A1) // J. Chem. Phys., 120, 7426-7437 (2004) (doi:10.1063/1.1687671)
  60. Sjih-I Lu, Diffusion Quantum Monte Carlo for Equilibrium Structures and Harmonic Frequencies of Ethane and Ozone Molecules // J. Chem. Phys., 120, 10423-10425 (2004) (doi:10.1063/1.1738114)
  61. R. Schinke, P. Fleurat-Lessard, The Transition-State Region of the O(3P) + O2(3S-g) Potential Energy Surface // J. Chem. Phys., 121, 5789-5793 (2004) (doi:10.1063/1.1784776)
  62. L.-C. Yang, D.-C. Fang, Theoretical Studies on the Potential Energy Surfaces of the Reactions Between CH3 and O3 // J. Mol. Struct. (THEOCHEM), 671, 141-145 (2004) (doi:10.1016/j.theochem.2003.10.044)
  63. M. Diehr, P. Rosmus, S. Carter, P.J. Knowles, Theoretical Rovibrational Line Intensities in the Electronic Ground State of Ozone // Mol. Phys., 102, 2181-2189 (2004) (doi:10.1080/00268970410001722993)
  64. Vl.G. Tyuterev, S.A. Tashkun, D.W. Schwenke, A. Barbe, Variational Calculations of High-J Rovibrational States of the Ozone Molecule from Empirically Determined Isotopically Invariant Potential Energy Surface // SPIE Proceedings Series, 5311, 176-184 (2004) (doi:10.1117/12.545644)
  65. R. Schinke, P. Fleurat-Lessard, The Effect of Zero-Point Energy Differences on the Isotope Dependence of the Formation of Ozone: A Classical Trajectory Study // J. Chem. Phys., 122, 094317 (2005) (doi:10.1063/1.1860011)
  66. E. Baloitcha, G.G. Balint-Kurti, Theory of the Photodissociation of Ozone in the Hartley Continuum: Potential Energy Surfaces, Conical Intersections, and Photodissociation Dynamics // J. Chem. Phys., 123, 014306 (2005) (doi:10.1063/1.1903947)
  67. A. Kalemos, A. Mavridis, Electronc Structure and Bonding of Ozone // J. Chem. Phys., 129, 054312 (2008) (doi:10.1063/1.2960629)
  68. L. Jiang, D. Babikov, A Reduced Dimensionality Model of Ozone: Semiclassical Treatment of van der Waals States // Chem. Phys. Lett., 474, 273-277 (2009) (doi:10.1016/j.cplett.2009.04.082)
  69. F. Holka, P.G. Szalay, T. Muller, Vl.G. Tyuterev, Toward an Improved Ground State Potential Energy Surface of Ozone // J. Phys. Chem. A, 114, 9927-9935 (2010) (10.1021/jp104182q)
  70. A. Kumar, A.J. Thakkar , Ozone: Unresolved Discrepancies for Dipole Oscillator Strength Distributions, Dipole Sums, and van der Waals Coefficients // J. Chem. Phys., 135, 074303 (2011) (doi:10.1063/1.3626523)
  71. R. Dawes, P. Lolur, J. Ma, H. Guo, Highly Accurate Ozone Formation Potential and Implications for Kinetics // J. Chem. Phys., 135, 081102 (2011) (doi:10.1063/1.3632055)
  72. H.M. Le, T.S. Dinh, H.V. Le, Molecular Dynamics Investigations of Ozone on an Ab Initio Potential Energy Surface with the Utilization of Pattern-Recognition Neural Network for Accurate Determination of Product Formation // J. Phys. Chem. A, 115, 10862–10870 (2011) (doi:dx.doi.org/10.1021/jp206531s)
  73. Vl.G. Tyuterev, R.V. Kochanov, S.A. Tashkun, Analytical Representation for the Ozone Electronic Ground State Potential Function in the Spectroscopically Accessible Range and Extended Vibration Predictions // Proceedings of XVII International Symposium HighRus-2012, J06 (2011)
  74. G. Maroulis, A Note on the Electric Quadrupole and Higher Electric Moments of Ozone (O3) // Chem. Phys. Lett., 525-526, 49–53 (2012) (doi:10.1016/j.cplett.2012.01.010)
  75. R. Dawes, P. Lolur, A. Li, B. Jiang, H. Guo, An Accurate Global Potential Energy Surface for the Ground Electronic State of Ozone // J. Chem. Phys., 139, 201103 (2013) (doi:10.1063/1.4837175)
  76. Vl.G. Tyuterev, R.V. Kochanov, S.A. Tashkun, F. Holka, P.G. Szalay, New Analytical Model for the Ozone Electronic Ground State Potential Surface and Accurate ab initio Vibrational Predictions at High Energy Range // J. Chem. Phys., 139, 134307 (2013) (doi:10.1063/1.4821638)
  77. E.S. Naves, M.A. Castro, T.L. Fonseca, Vibrational Corrections to Hyperpolarizabilities of the O3, SO2, N2O and CO2 Molecules: A Comparison Between Variational and Perturbation Methods // Chem. Phys. Lett., 608, 130-135 (2014) (doi:10.1016/j.cplett.2014.05.072)
  78. Vl.G. Tyuterev, R. Kochanov, A. Campargue, S. Kassi, D. Mondelain, A. Barbe, E. Starikova, M.R. De Backer, P.G. Szalay, S. Tashkun, Does the “Reef Structure” at the Ozone Transition State Towards the Dissociation Exist? New Insight from Calculations and Ultrasensitive Spectroscopy Experiments // Phys. Rev. Lett., 113, 143002 (2014) (doi:10.1103/PhysRevLett.113.143002)
  79. M. Alipour, Isotropic Polarizability of Ozone from Double-Hybrid Approximations // Chem. Phys. Lett., 644, 163-166 (2016) (doi:10.1016/j.cplett.2015.11.054)
  80. M.V. Ivanov, D. Babikov, On Stabilization of Scattering Resonances in Recombination Reaction that Forms Ozone // J. Chem. Phys., 144, 154301 (2016) (doi:10.1063/1.4945779)
  81. S. Ndengué, R. Dawes, X.-G. Wang, T. Carrington Jr., Z. Sun, H. Guo, Calculated Vibrational States of Ozone up to Dissociation // J. Chem. Phys., 144, 074302 (2016) (doi:10.1063/1.4941559)
  82. D. Theis, J. Ivanic, T.L. Windus, K. Ruedenberg, The Transition from the Open Minimum to the Ring Minimum on the Ground State and on the Lowest Excited State of Like Symmetry in Ozone: A Configuration Interaction Study // J. Chem. Phys., 144, 104304 (2016) (doi:10.1063/1.4942019)