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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 34, 1977 - Issue 2
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Original Articles

A difficult assignment problem

The ionic states of ozone and sulphur dioxide

L.S. Cederbaum Fakultät für Physik der Universität Freiburg, D-78 Freiburg, Germany
,
W. Domcke Fakultät für Physik der Universität Freiburg, D-78 Freiburg, Germany
,
W. von Niessen Lehrstuhl für Theoretische Chemie der Technischen Universität München, D-8 München 2, Germany
&
W.P. Kraemer Max-Planck-Institut für Physik und Astrophysik, D-8 München 40, Germany
Pages 381-396 | Received 17 Jan 1977, Published online: 22 Aug 2006

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Michael H. Palmer , David A. Shaw & Martyn F. Guest. (2005) The electronically excited and ionic states of sulphur dioxide: an ab initio molecular orbital CI study and comparison with spectral data. Molecular Physics 103:6-8, pages 1183-1200.
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MICHAELH. PALMER & ALISTAIRD. NELSON. (2002) An ab initio molecular orbital study of the electronically excited and cationic states of the ozone molecule and a comparison with spectral data. Molecular Physics 100:22, pages 3601-3614.
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O. Leisin, H. Morgner, W.A. Müller, H. Seiberle & J. Stegmaier. (1985) Excitation transfer into bound and continuum states investigated by optical and electron spectroscopy. Molecular Physics 55:1, pages 225-239.
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Articles from other publishers (47)

Filip Pawłowski & Joseph Vincent Ortiz. (2021) Ionization Energies and Dyson Orbitals of the Iso-electronic SO 2 , O 3 , and S 3 Molecules from Electron Propagator Calculations . The Journal of Physical Chemistry A 125:17, pages 3664-3680.
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Michael Filatov, Seunghoon Lee & Cheol Ho Choi. (2020) Computation of Molecular Ionization Energies Using an Ensemble Density Functional Theory Method. Journal of Chemical Theory and Computation 16:7, pages 4489-4504.
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Camille Lévêque, Horst Köppel & Richard Taïeb. (2014) Excited state dynamics in SO2. III. An ab initio quantum study of single- and multi-photon ionization . The Journal of Chemical Physics 140:20.
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Jia-Lin Chang, Shiuh-Tsuen Huang, Chiing-Chang Chen, Ting-Ting Yang, Chien-Cheng Hsiao, Hsiu-Yuan Lu & Cheng-Luen Lee. (2010) Theoretical calculations of C2 excited states of . Chemical Physics Letters 486:1-3, pages 12-15.
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Zhang Yong-Feng, Wang Mei-Shan, Yang Chuan-Lu, Ma Mei-Zhong, Pang Wei-Xiu & Ma Rong-Cai. (2008) Ab initio calculations of the ionization spectrum of SO 2 . Chinese Physics B 17:11, pages 4163-4169.
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Lucas D. Speakman, Justin M. Turney & Henry F. SchaeferIIIIII. (2008) Toward the observation of quartet states of the ozone radical cation: Insights from coupled cluster theory. The Journal of Chemical Physics 128:21.
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M. Kratzat, H. W. Jochims & Helmut Baumgärtel. (2007) Ion Pair Formation of Sulfur Dioxide in the Energy Range 14–20 eV. Zeitschrift für Physikalische Chemie 221:5, pages 705-722.
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Yuhki Ohtsuka, Jun-ya Hasegawa & Hiroshi Nakatsuji. (2007) Excited and ionized states of ozone studied by the MEG (multi-exponentially generated)/EX (excited)-MEG method. Chemical Physics 332:2-3, pages 262-270.
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H. Couto, A. Mocellin, C. D. Moreira, M. P. Gomes, A. Naves de Brito & M. C. A. Lopes. (2006) Threshold photoelectron spectroscopy of ozone. The Journal of Chemical Physics 124:20.
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Danny L. Yeager. 2005. Response Theory and Molecular Properties (A Tribute to Jan Linderberg and Poul Jørgensen). Response Theory and Molecular Properties (A Tribute to Jan Linderberg and Poul Jørgensen) 289 313 .
Wen-Zuo Li & Ming-Bao Huang. (2004) C, D, and E Electronic States of the SO 2 + Ion Studied Using Multiconfiguration Second-Order Perturbation Theory . The Journal of Physical Chemistry A 108:33, pages 6901-6907.
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Wen-Zuo Li, Ming-Bao Huang & Bo-Zhen Chen. (2004) The 1 2A1, 1 2B2, and 1 2A2 states of the SO2+ ion studied using multiconfiguration second-order perturbation theory. The Journal of Chemical Physics 120:10, pages 4677-4682.
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Dodi Heryadi & Danny L. Yeager. (2001) Electron propagator method with a multiconfigurational second-order perturbation theory wave function as the initial state in the fermion operator block. The Journal of Chemical Physics 114:12, pages 5124-5136.
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J.V. Ortiz. 1999. 33 52 .
J. V. Ortiz. (1999) Approximate Brueckner orbitals in electron propagator calculations. International Journal of Quantum Chemistry 75:4-5, pages 615-621.
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Alexander J. McKellar, Dodi Heryadi, Danny L. Yeager & Jeffrey A. Nichols. (1998) Complete basis set limit ionization potentials of O3 and NO2 using the multiconfigurational spin tensor electron propagator method (MCSTEP). Chemical Physics 238:1, pages 1-9.
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J.V. Ortiz. (1998) Single-reference electron propagator calculations on vertical ionization energies of ozone. Chemical Physics Letters 297:3-4, pages 193-199.
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Danny L. Yeager. 1998. Encyclopedia of Computational Chemistry. Encyclopedia of Computational Chemistry.
Alexander J. McKellar, Danny L. Yeager, Jeffrey A. Nichols & Joseph T. Golab. (1996) Low-lying ionization potentials of O3 and NO2 using the multiconfigurational spin tensor electron propagator method. The Journal of Chemical Physics 105:22, pages 9927-9932.
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Catherine L. Lugez, Warren E. Thompson & Marilyn E. Jacox. (1996) Matrix isolation study of the interaction of excited neon atoms with O3: Infrared spectrum of O−3 and evidence for the stabilization of O2⋅⋅⋅O+4. The Journal of Chemical Physics 105:6, pages 2153-2160.
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J. Berkowitz, E. Rühl & H. BaumgÄrtel. 1996. VUV and Soft X-Ray Photoionization. VUV and Soft X-Ray Photoionization 221 261 .
Michael Laing. (1995) The bonding in the ozone molecule: From a different perspective. Structural Chemistry 6:6, pages 397-402.
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H. Müller, H. Köppel & L. S. Cederbaum. (1994) Three-dimensional nuclear dynamics on conically intersecting potential energy surfaces of O+3 (2 A 1–2 B 2) . The Journal of Chemical Physics 101:12, pages 10263-10273.
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D.M.P. Holland, M.A. MacDonald, M.A. Hayes, P. Baltzer, L. Karlsson, M. Lundqvist, B. Wannberg & W. von Niessen. (1994) An experimental and theoretical study of the valence shell photoelectron spectrum of sulphur dioxide. Chemical Physics 188:2-3, pages 317-338.
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H. Müller, H. Köppel, L.S. Cederbaum, T. Schmelz, G. Chambaud & P. Rosmus. (1992) Vibronic coupling effects in the ozone cation. Chemical Physics Letters 197:6, pages 599-606.
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Maria Barysz, Magnus Rittby & Rodney J. Bartlett. (1992) Fock space multi-reference coupled-cluster study of excitation energies and dipole oscillator strengths of ozone. Chemical Physics Letters 193:5, pages 373-379.
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T. Schmelz, G. Chambaud, P. Rosmus, H. Köppel, L. Cederbaum & H.-J. Werner. (1991) Electronic states of the O3+ radical cation. Chemical Physics Letters 183:3-4, pages 209-216.
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Glyn Cooper, Elmer B. Zarate, Robert K. Jones & C.E. Brion. (1991) Absolute oscillator strengths for photoabsorption, photoionization and ionic photofragmentation of sulphur dioxide. I. The valence shell. Chemical Physics 150:2, pages 237-250.
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JoséA. Rodriguez. (1990) The adsorption of nitric oxide, pyridine, and sulfur dioxide on silver: A quantum-chemical study. Surface Science 226:1-2, pages 101-118.
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P. Decleva, G. De Alti & A. Lisini. (1988) Theoretical study of the valence photoelectron spectrum of ozone: An analysis of correlation effects and configuration interaction (CI) model spaces. The Journal of Chemical Physics 89:1, pages 367-373.
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Laisheng Wang, Y. T. Lee & D. A. Shirley. (1987) Molecular beam photoelectron spectroscopy of SO2: Geometry, spectroscopy, and dynamics of SO+2. The Journal of Chemical Physics 87:5, pages 2489-2497.
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T. Cvitaš, L. Klasinc & B. Kovač. (2004) High‐resolution photoelectron spectrum of ozone. International Journal of Quantum Chemistry 29:4, pages 657-661.
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Timothy F. Thomas, Fred Dale & John F. Paulson. (1986) The photodissociation spectrum of SO+2. The Journal of Chemical Physics 84:3, pages 1215-1227.
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Piero Decleva & Adriana Lisini. (1985) 2h-1p Cl calculations of ionization potentials of small molecules: Corrections to the koopmans theorem. Chemical Physics 97:1, pages 95-102.
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S.P. Goss, R.G. McLoughlin & J.D. Morrison. (1985) The photodissociation of SO2+·. International Journal of Mass Spectrometry and Ion Processes 64:2, pages 213-226.
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Shunji Katsumata, Haruo Shiromaru & Toshiaki Kimura. (1984) Photoelectron Angular Distribution and Assignment of Photoelectron Spectrum of Ozone. Bulletin of the Chemical Society of Japan 57:7, pages 1784-1788.
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Dieter Cremer. 1983. Peroxides (1983). Peroxides (1983) 1 84 .
Per-Åke Malquist, Hans Ågren & Björn O. Roos. (1983) The lowest states of the O3+ ion. Chemical Physics Letters 98:5, pages 444-449.
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Giancarlo De Alti, Piero Decleva & Adriana Lisini. (1982) On the validity of the Xα method in the computation of ionization potentials. A comparison of the results for small molecules. Chemical Physics 66:3, pages 425-433.
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J.M. De Siebenthal & H. Bill. (1982) EPR investigation on an O−3 center in SrCl2. Chemical Physics Letters 87:1, pages 40-44.
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Nobuhiro Kosugi, Haruo Kuroda & Suehiro Iwata. (1981) Double breakdown of Koopmans' theorem and strong correlation satellites in the He II photoelectron spectrum of O3. Chemical Physics 58:2, pages 267-273.
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Wolfgang Goy, Harald Morgner & Andrew J. Yencha. (1981) The identification of two entrance channels in the reaction of metastable helium He(23S,21S) with SO2. Journal of Electron Spectroscopy and Related Phenomena 24:1, pages 77-89.
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R. R. Ryan, G. J. Kubas, D. C. Moody & P. G. Eller. 1981. Inorganic Chemistry. Inorganic Chemistry 47 100 .
R. V. Vedrinskii, S. A. Prosandeev, A. N. Pavlov & A. P. Kovtun. (1980) Self-consistent calculation and analysis of the chemical shifts of the K? x-Ray lines of sulfur in the SF6, SO2, and H2S molecules. Theoretical and Experimental Chemistry 16:1, pages 15-20.
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Karl-Heinz Thunemann, Sigrid D Peyerimhoff & Robert J Buenker. (1978) Configuration interaction calculations for the ground and excited states of ozone and its positive ion: Energy locations and transition probabilities. Journal of Molecular Spectroscopy 70:3, pages 432-448.
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W. Niessen, L. S. Cederbaum & W. Domcke. 1978. Excited States in Quantum Chemistry. Excited States in Quantum Chemistry 183 272 .
W. von Niessen, G. H. F. Diercksen & L. S. Cederbaum. (1977) On the accuracy of ionization potentials calculated by Green’s functions. The Journal of Chemical Physics 67:9, pages 4124-4131.
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