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


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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.

Item Type: Article
Digital Object Identifier (DOI): doi:10.1016/S0009-2614(00)00430-9
Related URLs:
Keywords: ar, sets
Subjects: Q Science
Q Science > QD Chemistry
Divisions : University Structure - Pre August 2011 > School of Chemistry
ePrint ID: 18997
Accepted Date and Publication Date:
26 May 2000Published
Date Deposited: 21 Dec 2005
Last Modified: 31 Mar 2016 11:35

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