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The structure and stability of the complex formed between NO+ and CO

The structure and stability of the complex formed between NO+ and CO
The structure and stability of the complex formed between NO+ and CO
The cationic complex formed between NO+ and CO is investigated using high-level ab initio calculations. Geometries were optimized rat at the MP2/6-31+G* and then the MP2/aug-cc-pVTZ level of theory. At the latter level all linear isomers were found to be transition states. Two minima were found, corresponding to skewed structures. Finally the relative energies were calculated at the CCSD(T)/aug-cc- pVQZ//MP2/aug-cc-pVTZ level of theory, correcting for basis set superposition error. The binding energy of the lowest energy isomer was calculated to be 2730 cm(-1). Finally, density functional theory (DFT) methods were concluded to overestimate the interaction.
center-dot-no, geometric structure, cationic complex, thermodynamics, spectrum, state, n-2
0009-2614
179-185
Wright, Timothy G.
20c2bf2d-6181-4571-9fdc-af171ad62cd5
Lee, Edmond P.F.
f47c6d5d-2d1f-4f03-a3ff-03658812d80b
Wright, Timothy G.
20c2bf2d-6181-4571-9fdc-af171ad62cd5
Lee, Edmond P.F.
f47c6d5d-2d1f-4f03-a3ff-03658812d80b

Wright, Timothy G. and Lee, Edmond P.F. (2001) The structure and stability of the complex formed between NO+ and CO. Chemical Physics Letters, 340 (1-2), 179-185. (doi:10.1016/S0009-2614(01)00369-4).

Record type: Article

Abstract

The cationic complex formed between NO+ and CO is investigated using high-level ab initio calculations. Geometries were optimized rat at the MP2/6-31+G* and then the MP2/aug-cc-pVTZ level of theory. At the latter level all linear isomers were found to be transition states. Two minima were found, corresponding to skewed structures. Finally the relative energies were calculated at the CCSD(T)/aug-cc- pVQZ//MP2/aug-cc-pVTZ level of theory, correcting for basis set superposition error. The binding energy of the lowest energy isomer was calculated to be 2730 cm(-1). Finally, density functional theory (DFT) methods were concluded to overestimate the interaction.

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More information

Published date: 25 May 2001
Keywords: center-dot-no, geometric structure, cationic complex, thermodynamics, spectrum, state, n-2

Identifiers

Local EPrints ID: 19638
URI: http://eprints.soton.ac.uk/id/eprint/19638
ISSN: 0009-2614
PURE UUID: 06d5b1c0-3992-41b1-9719-a69b81a18f2d

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Date deposited: 13 Feb 2006
Last modified: 15 Jul 2019 19:26

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