The interaction energies of the Rg.NO+ cationic complexes: Rn.NO+
The interaction energies of the Rg.NO+ cationic complexes: Rn.NO+
The equilibrium geometry and harmonic vibrational frequencies of Rn . NO+ are calculated at the QCISD level of theory, employing an effective core potential augmented by a large, flexible diffuse and polarization valence space. The interaction energy is then calculated at the CCSD(T) level using a larger basis set based on a different ECP. The trends in the bonding in the Rg . NO+ complexes (Rg = rare gas) are then noted, and it is confirmed that the major interaction in these species is the charge/induced-dipole interaction.
ar, sets
377-381
Lee, E. P. F.
444375ff-0e52-40cc-a95a-dcaec2415236
Gamblin, S. D.
e2dd394a-3999-4a4c-99ec-d351ac0243cf
Wright, T. G.
824d7a66-3c2a-45cf-b854-d8eaa58db9dc
26 May 2000
Lee, E. P. F.
444375ff-0e52-40cc-a95a-dcaec2415236
Gamblin, S. D.
e2dd394a-3999-4a4c-99ec-d351ac0243cf
Wright, T. G.
824d7a66-3c2a-45cf-b854-d8eaa58db9dc
Lee, E. P. F., Gamblin, S. D. and Wright, T. G.
(2000)
The interaction energies of the Rg.NO+ cationic complexes: Rn.NO+.
Chemical Physics Letters, 322 (5), .
(doi:10.1016/S0009-2614(00)00430-9).
Abstract
The equilibrium geometry and harmonic vibrational frequencies of Rn . NO+ are calculated at the QCISD level of theory, employing an effective core potential augmented by a large, flexible diffuse and polarization valence space. The interaction energy is then calculated at the CCSD(T) level using a larger basis set based on a different ECP. The trends in the bonding in the Rg . NO+ complexes (Rg = rare gas) are then noted, and it is confirmed that the major interaction in these species is the charge/induced-dipole interaction.
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Published date: 26 May 2000
Keywords:
ar, sets
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Local EPrints ID: 18997
URI: http://eprints.soton.ac.uk/id/eprint/18997
ISSN: 0009-2614
PURE UUID: 420a83a7-bd30-49c5-b3be-bed4bea418dc
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Date deposited: 21 Dec 2005
Last modified: 15 Mar 2024 06:09
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Author:
E. P. F. Lee
Author:
S. D. Gamblin
Author:
T. G. Wright
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