The low lying electronic states of O3-

Wolfram Koch; Gernot Frenking; G. Steffen; D. Reinen; M. Jansen; W. Assenmacher

doi:10.1063/1.465371

The low lying electronic states of O₃^-

Wolfram Koch, Gernot Frenking, G. Steffen, D. Reinen, M. Jansen, W. Assenmacher

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Abstract

The energies of the three lowest lying excited states of the ozonide anion (1 ²B₂, 1₂A₁, 1 ²A ₂) at the optimized geometry of the X ²B₁ ground state are theoretically predicted at the MRCI-SD level of theory using large atomic natural basis sets. The calculated vertical excitation energy T_ν=2.85 eV for the 1 ²A₂←-X ²B₁ transition, which has a large transition moment, is in good agreement with the experimental results for the isolated O ₃^- anion in host matrices and solution between 2.69-2.81 eV. The state symmetry forbidden transition 1 ²B₂←X ₂B₁ is calculated with T_ν=2.26 eV. The excitation energy for the 1 ²A₁←X ²B ₁ transition is theoretically predicted with T_ν=2.28 eV and a very low transition moment. The theoretical results are also discussed in comparison with recently observed low lying absorption bands of O ₃^-.

Original language	English
Pages (from-to)	1271-1277
Number of pages	7
Journal	Journal of Chemical Physics
Volume	99
Issue number	2
DOIs	https://doi.org/10.1063/1.465371
State	Published - 1993
Externally published	Yes

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title = "The low lying electronic states of O3-",

abstract = "The energies of the three lowest lying excited states of the ozonide anion (1 2B2, 12A1, 1 2A 2) at the optimized geometry of the X 2B1 ground state are theoretically predicted at the MRCI-SD level of theory using large atomic natural basis sets. The calculated vertical excitation energy Tν=2.85 eV for the 1 2A2←-X 2B1 transition, which has a large transition moment, is in good agreement with the experimental results for the isolated O 3- anion in host matrices and solution between 2.69-2.81 eV. The state symmetry forbidden transition 1 2B2←X 2B1 is calculated with Tν=2.26 eV. The excitation energy for the 1 2A1←X 2B 1 transition is theoretically predicted with Tν=2.28 eV and a very low transition moment. The theoretical results are also discussed in comparison with recently observed low lying absorption bands of O 3-.",

author = "Wolfram Koch and Gernot Frenking and G. Steffen and D. Reinen and M. Jansen and W. Assenmacher",

year = "1993",

doi = "10.1063/1.465371",

language = "英语",

volume = "99",

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journal = "Journal of Chemical Physics",

issn = "0021-9606",

publisher = "American Institute of Physics",

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TY - JOUR

T1 - The low lying electronic states of O3-

AU - Koch, Wolfram

AU - Frenking, Gernot

AU - Steffen, G.

AU - Reinen, D.

AU - Jansen, M.

AU - Assenmacher, W.

PY - 1993

Y1 - 1993

N2 - The energies of the three lowest lying excited states of the ozonide anion (1 2B2, 12A1, 1 2A 2) at the optimized geometry of the X 2B1 ground state are theoretically predicted at the MRCI-SD level of theory using large atomic natural basis sets. The calculated vertical excitation energy Tν=2.85 eV for the 1 2A2←-X 2B1 transition, which has a large transition moment, is in good agreement with the experimental results for the isolated O 3- anion in host matrices and solution between 2.69-2.81 eV. The state symmetry forbidden transition 1 2B2←X 2B1 is calculated with Tν=2.26 eV. The excitation energy for the 1 2A1←X 2B 1 transition is theoretically predicted with Tν=2.28 eV and a very low transition moment. The theoretical results are also discussed in comparison with recently observed low lying absorption bands of O 3-.

AB - The energies of the three lowest lying excited states of the ozonide anion (1 2B2, 12A1, 1 2A 2) at the optimized geometry of the X 2B1 ground state are theoretically predicted at the MRCI-SD level of theory using large atomic natural basis sets. The calculated vertical excitation energy Tν=2.85 eV for the 1 2A2←-X 2B1 transition, which has a large transition moment, is in good agreement with the experimental results for the isolated O 3- anion in host matrices and solution between 2.69-2.81 eV. The state symmetry forbidden transition 1 2B2←X 2B1 is calculated with Tν=2.26 eV. The excitation energy for the 1 2A1←X 2B 1 transition is theoretically predicted with Tν=2.28 eV and a very low transition moment. The theoretical results are also discussed in comparison with recently observed low lying absorption bands of O 3-.

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VL - 99

SP - 1271

EP - 1277

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

IS - 2

ER -

The low lying electronic states of O₃^-

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