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).
Download
Full text not available from this repository.
Description/Abstract
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.
| Item Type: | Article |
|---|---|
| Related URLs: | |
| Keywords: | no+, nitrate, co2, energies, complex, ions, o2, n2 |
| Subjects: | Q Science Q Science > QD Chemistry |
| Divisions: | University Structure - Pre August 2011 > School of Chemistry |
| Item ID: | 18947 |
| Date Deposited: | 21 Dec 2005 |
| Last Modified: | 01 Jun 2011 03:54 |
| Contributors: | Lee, E. P. F. (Author) Wright, T. G. (Author) |
| Date: | 18 February 2000 |
| Status: | Published |
| URI: | http://eprints.soton.ac.uk/id/eprint/18947 |
Actions (login required)
 |
View Item |
