PolyU Institutional Repository >
Applied Biology and Chemical Technology >
ABCT Journal/Magazine Articles >
Please use this identifier to cite or link to this item:
|Title: ||Structure and potential energy surface for Na⁺．N₂|
|Authors: ||Soldán, Pavel|
Lee, Edmond P. F.
Wright, Timothy G.
|Subjects: ||Sodium compounds|
Potential energy surfaces
Coupled cluster calculations
|Issue Date: ||22-Aug-1999 |
|Publisher: ||American Institute of Physics|
|Citation: ||Journal of chemical physics, 22 Aug. 1999, v. 111, no. 8, p. 3420-3425.|
|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.|
|Description: ||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.|
|Type: ||Journal/Magazine Article|
|ISSN: ||0021-9606 (print) |
|Appears in Collections:||ABCT Journal/Magazine Articles|
All items in the PolyU Institutional Repository are protected by copyright, with all rights reserved, unless otherwise indicated.
No item in the PolyU IR may be reproduced for commercial or resale purposes.