Please use this identifier to cite or link to this item: http://hdl.handle.net/10397/5100
Title: Structure and potential energy surface for Na⁺.N₂
Authors: Soldán, P
Spirko, V
Lee, EPF
Wright, TG
Keywords: Sodium compounds
Molecular configurations
Potential energy surfaces
Coupled cluster calculations
Quasimolecules
Rotational-vibrational states
Issue Date: 22-Aug-1999
Publisher: American Institute of Physics
Source: Journal of chemical physics, 22 Aug. 1999, v. 111, no. 8, p. 3420-3425 How to cite?
Journal: Journal of chemical physics 
Abstract: Attention is focused on the Na⁺.N₂complex as part of a study of Na⁺-containing complexes, which have been implicated in the formation of sporadic sodium layers in the upper atmosphere. The equilibrium structure is found to be linear, in agreement with previous studies. A potential energy hypersurface is calculated at the CCSD(T)/aug-cc-pVTZ level of theory, where the N₂ moiety is held fixed, but a wide range of Jacobi bond lengths and bond angles are sampled. This hypersurface is fitted to an analytic form and from this anharmonic vibrational separations are calculated, and compared to harmonic values. Rovibrational energy levels are also calculated from the fitted hypersurface. The best estimate of the interaction energy, ΔEₑ is 2770 cm⁻¹, and ΔH[sub f]²⁹⁸(Na⁺.N₂)=(136.5± 2.0) kcal mol⁻¹.
URI: http://hdl.handle.net/10397/5100
ISSN: 1089-7690 (online)
0021-9606 (print)
DOI: 10.1063/1.479626
Rights: © 1999 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics. The following article appeared in P. Soldán et al., J. Chem. Phys. 111, 3420 (1999) and may be found at http://link.aip.org/link/?jcp/111/3420.
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