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Preliminary ab initio study of the quartet states of the complex formed between NO(X 2?) and O2(X 3?g?)

Preliminary ab initio study of the quartet states of the complex formed between NO(X 2?) and O2(X 3?g?)
Preliminary ab initio study of the quartet states of the complex formed between NO(X 2?) and O2(X 3?g?)
We present the results of a preliminary study of the quartet states of the complex formed between the ground-state NO(X 2?) and the ground-state O2(X 3?g?) molecules. Geometry optimizations are performed at the UQCISD/6-31+G* and UQCISD/6-311+G(2d) level. Binding energies are then calculated for the three lowest energy isomers at the RCCSD(T)/aug-cc-pVQZ level. The lowest energy isomer is found to be a T-shaped C2v NO(O2) structure, with a De value of 110 cm?1, after correction for BSSE. The favoured geometry seems to suggest that electron repulsion is an important consideration in this species.
n-2-n-2 interaction, no3, energy
0009-2614
429-435
Lee, E.dmond P.F.
3f4682fb-4aab-4b58-8341-2d538a43bc89
Wright, Timothy G.
20c2bf2d-6181-4571-9fdc-af171ad62cd5
Lee, E.dmond P.F.
3f4682fb-4aab-4b58-8341-2d538a43bc89
Wright, Timothy G.
20c2bf2d-6181-4571-9fdc-af171ad62cd5

Lee, E.dmond P.F. and Wright, Timothy G. (2001) Preliminary ab initio study of the quartet states of the complex formed between NO(X 2?) and O2(X 3?g?). Chemical Physics Letters, 347 (4-6), 429-435. (doi:10.1016/S0009-2614(01)01077-6).

Record type: Article

Abstract

We present the results of a preliminary study of the quartet states of the complex formed between the ground-state NO(X 2?) and the ground-state O2(X 3?g?) molecules. Geometry optimizations are performed at the UQCISD/6-31+G* and UQCISD/6-311+G(2d) level. Binding energies are then calculated for the three lowest energy isomers at the RCCSD(T)/aug-cc-pVQZ level. The lowest energy isomer is found to be a T-shaped C2v NO(O2) structure, with a De value of 110 cm?1, after correction for BSSE. The favoured geometry seems to suggest that electron repulsion is an important consideration in this species.

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More information

Published date: 26 October 2001
Keywords: n-2-n-2 interaction, no3, energy

Identifiers

Local EPrints ID: 19546
URI: http://eprints.soton.ac.uk/id/eprint/19546
ISSN: 0009-2614
PURE UUID: e3201092-d1c1-483b-8416-a6af2832ec54

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Date deposited: 15 Feb 2006
Last modified: 15 Jul 2019 19:27

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