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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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 |
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| Related URLs: | |
| Keywords: | ar, sets |
| Subjects: | Q Science Q Science > QD Chemistry |
| Divisions: | University Structure - Pre August 2011 > School of Chemistry |
| Item ID: | 18997 |
| Date Deposited: | 21 Dec 2005 |
| Last Modified: | 01 Jun 2011 16:07 |
| Contributors: | Lee, E. P. F. (Author) Gamblin, S. D. (Author) Wright, T. G. (Author) |
| Date: | 26 May 2000 |
| Status: | Published |
| URI: | http://eprints.soton.ac.uk/id/eprint/18997 |
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