NO+center dot O-2 versus NO3+ - which is the more stable?
Lee, E. P. F. and Wright, T. G. (2000) NO+center dot O-2 versus NO3+ - which is the more stable? Chemical Physics Letters, 318, (1-3), 196-202. (doi:10.1016/S0009-2614(99)01443-8).
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The geometries of the lowest stationary points on the triplet and singlet 'NO3+' potential energy surfaces are investigated. It is found that the skewed T-shaped NO+ . O-2((X) over tilde(3)A ") state has the lowest energy, with a linear ((A) over tilde(3)Sigma(-)) minimum lying similar to 1 kcal mol(-1) higher in energy. About 1 eV higher in energy lie the cis and trans isomers of the closed-shell state ties the D-3h (X) over tilde(1)A'(1) state of NO3+ - the cation of the nitrate radical. It is found that the MPn series is rather oscillatory; for NO3+ and so is probably unreliable. The binding energy, enthalpy and and compared to available values. Ionospheric entropy of complexation of the (X) over tilde(3)A " NO+ . O-2 complex are calculated implications are noted.
|Digital Object Identifier (DOI):||doi:10.1016/S0009-2614(99)01443-8|
|Keywords:||no+, nitrate, co2, energies, complex, ions, o2, n2|
Q Science > QD Chemistry
|Divisions:||University Structure - Pre August 2011 > School of Chemistry
|Date Deposited:||21 Dec 2005|
|Last Modified:||06 Aug 2015 02:18|
|RDF:||RDF+N-Triples, RDF+N3, RDF+XML, Browse.|
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