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MRCI investigation of different isomers of Ni2O2H2+

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 n...

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Hauptverfasser: Hübner, Olaf (VerfasserIn) , Himmel, Hans-Jörg (VerfasserIn)
Dokumenttyp: Article (Journal)
Sprache:Englisch
Veröffentlicht: 2011
In: Physical chemistry, chemical physics
Year: 2011, Jahrgang: 13, Heft: 7, Pages: 2963-2971
ISSN:1463-9084
DOI:10.1039/C0CP01170C
Online-Zugang:Verlag, lizenzpflichtig, Volltext: https://doi.org/10.1039/C0CP01170C
Verlag, lizenzpflichtig, Volltext: https://pubs.rsc.org/en/content/articlelanding/2011/cp/c0cp01170c
Volltext
Verfasserangaben:Olaf Hübner and Hans-Jörg Himmel

MARC

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520 |a 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. 
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