A systematic ab initio investigation of the open and ring structures of ozone

Thomas Müller, Sotiris S. Xantheas, Holger Dachsel, Robert J. Harrison, Jaroslaw Nieplocha, Ron Shepard, Gary S. Kedziora, Hans Lischka

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Abstract

The energy difference between the open and the ring isomer of ozone as well as the dissociation energy (O3(X̃, 1A1) → O2(X, 3Σ- g)+O(3P)) have been determined at the CCSD(T), MR-CISD and MR-AQCC levels of theory. Using correlation consistent basis sets up to quintuple-zeta quality, the estimated complete basis set limits for CCSD(T) and MR-AQCC lie within 1 kcal/mol of the experimental value of 26.1±0.4 kcal/mol and place the ring isomer by 4.8 and 5.3 kcal/mol, respectively, above the dissociation limit. Zero-point vibrational corrections increase the latter two values by 1.4 kcal/mol.

Original languageEnglish
Pages (from-to)72-80
Number of pages9
JournalChemical Physics Letters
Volume293
Issue number1-2
DOIs
StatePublished - Aug 21 1998

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    Müller, T., Xantheas, S. S., Dachsel, H., Harrison, R. J., Nieplocha, J., Shepard, R., Kedziora, G. S., & Lischka, H. (1998). A systematic ab initio investigation of the open and ring structures of ozone. Chemical Physics Letters, 293(1-2), 72-80. https://doi.org/10.1016/S0009-2614(98)00798-2