Cyclic and linear NiO2

• Verfasst von: Hübner, Olaf [VerfasserIn]
• Verfasst von: Himmel, Hans-Jörg [VerfasserIn]
• Titel: Cyclic and linear NiO2
• Titelzusatz: a multireference configuration interaction study
• Verf.angabe: Olaf Hübner and Hans-Jörg Himmel
• E-Jahr: 2012
• Jahr: 13 September 2012
• Umfang: 8 S.
• Fussnoten: Gesehen am 12.11.2018
• Titel Quelle: Enthalten in: The journal of physical chemistry <Washington, DC> / A
• Ort Quelle: Washington, DC : Soc., 1997
• Jahr Quelle: 2012
• Band/Heft Quelle: 116(2012), 36, Seite 9181-9188
• ISSN Quelle: 1520-5215
• DOI: doi:10.1021/jp306421x
• Datenträger: Online-Ressource
• Sprache: eng
• K10plus-PPN: 1583604707

Abstract

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.