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The interaction energies of the Rg.NO+ cationic complexes: Rn.NO+

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), pp. 377-381. (doi:10.1016/S0009-2614(00)00430-9).

Record type: Article


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


Local EPrints ID: 18997
ISSN: 0009-2614
PURE UUID: 420a83a7-bd30-49c5-b3be-bed4bea418dc

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Date deposited: 21 Dec 2005
Last modified: 17 Jul 2017 16:34

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Author: E. P. F. Lee
Author: S. D. Gamblin
Author: T. G. Wright

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