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Structures and binding energies of K+ ? H2O, K+ ? CO2 and K+ ? N-2

Structures and binding energies of K+ ? H2O, K+ ? CO2 and K+ ? N-2
Structures and binding energies of K+ ? H2O, K+ ? CO2 and K+ ? N-2
High-level ab initio and DFT calculations are performed on K+ ? H2O, K+ ? N-2 and K+ ? CO2. We use large basis sets, both all-electron as well as ECP-based basis sets, for potassium. The calculated geometries and harmonic vibrational frequencies are shown to be reliable, with consistent results being obtained, and very good agreement with previous reliable calculations and experiment, where available. The basis set superposition error is shown to be small, and hence we believe that the binding energies, D-0, obtained (16.4, 4.4 and 9.0 kcal mol(-1), respectively) are reliable.
abinitio mo calculations, upper-atmosphere, gas-phase, na+, complexes, li+, molecules, chemistry, clusters, layers
0009-2614
599-605
Lee, Edmond P. F.
f47c6d5d-2d1f-4f03-a3ff-03658812d80b
Almahdi, Zeinab
63415882-406a-43f3-9e21-8202018cc121
Musgrave, Adam
726d2402-4fa0-44a6-9028-c25c6164acf6
Wright, Timothy G.
20c2bf2d-6181-4571-9fdc-af171ad62cd5
Lee, Edmond P. F.
f47c6d5d-2d1f-4f03-a3ff-03658812d80b
Almahdi, Zeinab
63415882-406a-43f3-9e21-8202018cc121
Musgrave, Adam
726d2402-4fa0-44a6-9028-c25c6164acf6
Wright, Timothy G.
20c2bf2d-6181-4571-9fdc-af171ad62cd5

Lee, Edmond P. F., Almahdi, Zeinab, Musgrave, Adam and Wright, Timothy G. (2003) Structures and binding energies of K+ ? H2O, K+ ? CO2 and K+ ? N-2. Chemical Physics Letters, 373 (5-6), 599-605. (doi:10.1016/S0009-2614(03)00666-3).

Record type: Article

Abstract

High-level ab initio and DFT calculations are performed on K+ ? H2O, K+ ? N-2 and K+ ? CO2. We use large basis sets, both all-electron as well as ECP-based basis sets, for potassium. The calculated geometries and harmonic vibrational frequencies are shown to be reliable, with consistent results being obtained, and very good agreement with previous reliable calculations and experiment, where available. The basis set superposition error is shown to be small, and hence we believe that the binding energies, D-0, obtained (16.4, 4.4 and 9.0 kcal mol(-1), respectively) are reliable.

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More information

Published date: 28 May 2003
Keywords: abinitio mo calculations, upper-atmosphere, gas-phase, na+, complexes, li+, molecules, chemistry, clusters, layers

Identifiers

Local EPrints ID: 20010
URI: http://eprints.soton.ac.uk/id/eprint/20010
ISSN: 0009-2614
PURE UUID: 35e0f883-a1d2-41ac-935a-49e8df82d32a

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Date deposited: 24 Feb 2006
Last modified: 15 Mar 2024 06:21

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Contributors

Author: Edmond P. F. Lee
Author: Zeinab Almahdi
Author: Adam Musgrave
Author: Timothy G. Wright

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