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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| Main Authors: | , |
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| Format: | Article (Journal) |
| Language: | English |
| Published: |
2011
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| In: |
Physical chemistry, chemical physics
Year: 2011, Volume: 13, Issue: 7, Pages: 2963-2971 |
| ISSN: | 1463-9084 |
| DOI: | 10.1039/C0CP01170C |
| Online Access: | Verlag, lizenzpflichtig, Volltext: https://doi.org/10.1039/C0CP01170C Verlag, lizenzpflichtig, Volltext: https://pubs.rsc.org/en/content/articlelanding/2011/cp/c0cp01170c 
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| Author Notes: | Olaf Hübner and Hans-Jörg Himmel |
| Summary: | 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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| Item Description: | First published: 08 Dec 2010 Gesehen am 30.06.2022 Im Titel ist die Zahl 2 jeweils tiefgestellt Im Titel ist das Pluszeichen hochgestellt |
| Physical Description: | Online Resource |
| ISSN: | 1463-9084 |
| DOI: | 10.1039/C0CP01170C |