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).

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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
Digital Object Identifier (DOI): doi:10.1016/S0009-2614(00)00430-9
ISSNs: 0009-2614 (print)
Keywords: ar, sets
Subjects:
ePrint ID: 18997
Date :
Date Event
26 May 2000Published
Date Deposited: 21 Dec 2005
Last Modified: 16 Apr 2017 23:07
Further Information:Google Scholar
URI: http://eprints.soton.ac.uk/id/eprint/18997

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