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Ab initio molecular orbital calculations on NO+(H2O)(n) cluster ions. 2. Thermodynamic values for stepwise hydration and nitrous acid formation

Ab initio molecular orbital calculations on NO+(H2O)(n) cluster ions. 2. Thermodynamic values for stepwise hydration and nitrous acid formation
Ab initio molecular orbital calculations on NO+(H2O)(n) cluster ions. 2. Thermodynamic values for stepwise hydration and nitrous acid formation
Ab initio molecular orbital calculations have been used to compute thermodynamic constants (?H°, ?S°, ?G°) for the stepwise hydration reactions of NO+(H2O)(n), and for the competing rearrangement reaction which produces HONO and H+(H2O)(n) (for n less than or equal to 4). Geometry optimizations and harmonic frequency calculations were performed at the MP2/6-311++G(2d,p) level, and relative energies were computed at the MP2/augcc-pVTZ level with MP2/6-311++G(2d,p) optimized geometries. The geometry changes and energetics of these competing solvation and rearrangement reactions have been studied, and reasons are proposed to explain why NO+(H2O)(n+1) formation is the dominant process for n = 1 and n = 2 but HONO + H+(H2O)(n) formation contributes for n = 3 and becomes more important for n = 4.
gas-phase, no+
1089-5639
5528-5534
Hammam, Essam
6abf7e5d-5da6-4ce5-9948-109a1334770d
Lee, E.P.F.
f47c6d5d-2d1f-4f03-a3ff-03658812d80b
Dyke, J.M.
46393b45-6694-46f3-af20-d7369d26199f
Hammam, Essam
6abf7e5d-5da6-4ce5-9948-109a1334770d
Lee, E.P.F.
f47c6d5d-2d1f-4f03-a3ff-03658812d80b
Dyke, J.M.
46393b45-6694-46f3-af20-d7369d26199f

Hammam, Essam, Lee, E.P.F. and Dyke, J.M. (2001) Ab initio molecular orbital calculations on NO+(H2O)(n) cluster ions. 2. Thermodynamic values for stepwise hydration and nitrous acid formation. Journal of Physical Chemistry A, 105 (23), 5528-5534. (doi:10.1021/jp003847q).

Record type: Article

Abstract

Ab initio molecular orbital calculations have been used to compute thermodynamic constants (?H°, ?S°, ?G°) for the stepwise hydration reactions of NO+(H2O)(n), and for the competing rearrangement reaction which produces HONO and H+(H2O)(n) (for n less than or equal to 4). Geometry optimizations and harmonic frequency calculations were performed at the MP2/6-311++G(2d,p) level, and relative energies were computed at the MP2/augcc-pVTZ level with MP2/6-311++G(2d,p) optimized geometries. The geometry changes and energetics of these competing solvation and rearrangement reactions have been studied, and reasons are proposed to explain why NO+(H2O)(n+1) formation is the dominant process for n = 1 and n = 2 but HONO + H+(H2O)(n) formation contributes for n = 3 and becomes more important for n = 4.

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More information

Published date: 14 June 2001
Keywords: gas-phase, no+

Identifiers

Local EPrints ID: 19500
URI: http://eprints.soton.ac.uk/id/eprint/19500
ISSN: 1089-5639
PURE UUID: 5f8d07fa-6665-4ed1-af17-8b10271f8911
ORCID for J.M. Dyke: ORCID iD orcid.org/0000-0002-9808-303X

Catalogue record

Date deposited: 16 Feb 2006
Last modified: 20 Jul 2019 01:27

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