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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Official URL: http://dx.doi.org/10.1016/S0009-2614(00)00430-9

Description/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.

Item Type:Article
Uncontrolled Keywords:ar, sets
Related URLs:http://dx.doi.org/10.1016/S000...00)00430-9
Subjects:Q Science
Q Science > QD Chemistry
Divisions:University Structure - Pre August 2011 > School of Chemistry
ePrint ID:18997
URI:http://eprints.soton.ac.uk/id/eprint/18997
Deposited On:21 Dec 2005
Last Modified:01 Jun 2011 17:07

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