MRCI investigation of different isomers of Ni2O2H2+

• Verfasst von: Hübner, Olaf [VerfasserIn]
• Verfasst von: Himmel, Hans-Jörg [VerfasserIn]
• Titel: MRCI investigation of different isomers of Ni2O2H2+
• Verf.angabe: Olaf Hübner and Hans-Jörg Himmel
• Jahr: 2011
• Umfang: 9 S.
• Fussnoten: First published: 08 Dec 2010 ; Gesehen am 30.06.2022 ; Im Titel ist die Zahl 2 jeweils tiefgestellt ; Im Titel ist das Pluszeichen hochgestellt
• Titel Quelle: Enthalten in: Physical chemistry, chemical physics
• Ort Quelle: Cambridge : RSC Publ., 1999
• Jahr Quelle: 2011
• Band/Heft Quelle: 13(2011), 7, Seite 2963-2971
• ISSN Quelle: 1463-9084
• DOI: doi:10.1039/C0CP01170C
• Datenträger: Online-Ressource
• Sprache: eng
• K10plus-PPN: 1808705203

Abstract

The geometrical and electronic structures of different isomers of Ni2O2H2+ are investigated by multireference configuration interaction (MRCI) calculations using natural atomic orbital basis sets. The lowest-lying isomer, Ni2(OH)2+, has a rhombic shape with two OH groups bridging the Ni atoms. The next isomer in energetic order with a relative energy of 0.29 eV consists of a linear NiONi(OH2)+ chain. Other structures with a rhombic shape, (NiH)2O2+, with H bound to the Ni atoms have considerably higher energies, above 4 eV. Especially the low-lying isomers are characterised by a large number of low-lying electronic terms. The product Ni2O2H2+ of the reaction of Ni2O2+ with small alkanes is likely to have the rhombic Ni2(OH)2+ structure. The reaction energy of the reaction Ni2O2+ + H2 → Ni2(OH)2+ is estimated to be about −3.5 eV.