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Ab initio molecular orbital calculations on NO+ .(H20)(n) cluster ions. Part I: Minimum-energy structures and possible routes to nitrous acid formation

Record type: Article

Minimum energy geometries, harmonic vibrational frequencies, and stepwise binding energies have been obtained for the cluster ions NO+.(H2O)(n), n = 1-4. From systematic ab initio calculations an the lighter NO+.(H2O)(n) complexes (n = 1-2) at MPn, CCSD, and CCSD(T) levels of electron correlation with different basis sets, it was found that the MP2/6-311++G(2d,p) level of theory was reliable for the calculation of minimum-energy geometries and harmonic vibrational frequencies. Relative electronic energies were evaluated at the MP2/aug-cc-pVTZ//MP2/6-311++G(2d,p) level. The inclusion of zero point energy (ZPE) corrections, as well as counterpoise corrections for basis set superposition errors (BSSE), in the calculation of binding energies was essential to obtain the correct energy ordering for the different isomers of a cluster ion. The nature of the stepwise hydration processes was discussed based on the isomeric structures obtained. A reaction route for nitrous acid (HONO) formation when a water molecule is added to NO+.(H2O)(3) has been established.

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Citation

Hammam, E., Lee, E. P. F. and Dyke, J. M. (2000) Ab initio molecular orbital calculations on NO+ .(H20)(n) cluster ions. Part I: Minimum-energy structures and possible routes to nitrous acid formation Journal of Physical Chemistry A, 104, (19), pp. 4571-4580. (doi:10.1021/jp994278t).

More information

Published date: 18 May 2000
Keywords: no+(h2o)(n) clusters, mp2 levels, gas-phase, hydration, complexes, abinitio, scf

Identifiers

Local EPrints ID: 19077
URI: http://eprints.soton.ac.uk/id/eprint/19077
ISSN: 1089-5639
PURE UUID: 8921ef5f-cdfd-49cd-b3d0-44de4d7defcc

Catalogue record

Date deposited: 05 Jan 2006
Last modified: 17 Jul 2017 16:33

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Contributors

Author: E. Hammam
Author: E. P. F. Lee
Author: J. M. Dyke

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