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.
Q Science > QD Chemistry
|Divisions:||University Structure - Pre August 2011 > School of Chemistry
|Date Deposited:||21 Dec 2005|
|Last Modified:||01 Jun 2011 16:07|
|RDF:||RDF+N-Triples, RDF+N3, RDF+XML, Browse.|
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