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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), pp. 196-202. (doi:10.1016/S0009-2614(99)01443-8).

Record type: Article


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.

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Published date: 18 February 2000
Keywords: no+, nitrate, co2, energies, complex, ions, o2, n2


Local EPrints ID: 18947
ISSN: 0009-2614
PURE UUID: 17b432a5-9a97-42bf-ac13-486dd42f3f6b

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Date deposited: 21 Dec 2005
Last modified: 17 Jul 2017 16:34

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Author: E. P. F. Lee
Author: T. G. Wright

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