Cyclic and linear NiO2: a multireference configuration interaction study
Linear (ONiO) and triangular (Ni(O2)) isomers of NiO2 are investigated by multiconfiguration self-consistent field (MCSCF) and multireference configuration interaction (MRCI) calculations. For ONiO, the ground electronic term is a 1Σg+ term. The lower-lying excited terms are 3Πg, 1Πg, and 5Πu at rel...
Gespeichert in:
| Hauptverfasser: | , |
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| Dokumenttyp: | Article (Journal) |
| Sprache: | Englisch |
| Veröffentlicht: |
13 September 2012
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| In: |
The journal of physical chemistry. A, Molecules, clusters, and aerosols
Year: 2012, Jahrgang: 116, Heft: 36, Pages: 9181-9188 |
| ISSN: | 1520-5215 |
| DOI: | 10.1021/jp306421x |
| Online-Zugang: | Verlag, Volltext: http://dx.doi.org/10.1021/jp306421x Verlag, Volltext: https://doi.org/10.1021/jp306421x 
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| Verfasserangaben: | Olaf Hübner and Hans-Jörg Himmel |
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| 520 | |a Linear (ONiO) and triangular (Ni(O2)) isomers of NiO2 are investigated by multiconfiguration self-consistent field (MCSCF) and multireference configuration interaction (MRCI) calculations. For ONiO, the ground electronic term is a 1Σg+ term. The lower-lying excited terms are 3Πg, 1Πg, and 5Πu at relative energies of 0.55, 0.95, and 1.20 eV, respectively. For Ni(O2), the ground electronic term is a 1A1 term with an energy of 1.53 eV with respect to the ONiO ground state. Lower-lying excited terms are 5B2, 5A1, and 3B2 at 0.58, 0.62, and 0.73 eV with respect to the 1A1 state, respectively. A transition structure between the ground states of both isomers has been located with an energy of 2.76 eV above the ONiO ground state. For the fragmentation Ni(O2) → Ni + O2 the (electronic) reaction energy is estimated to 1.15 eV. The wave function based results demonstrate the failure of previous density functional investigations and emphasize the importance of a multireference treatment. | ||
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