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|Title:||The intermolecular potential energy surface of the He．NO⁺ cationic complex|
Lee, Edmond P. F.
Wright, Timothy G.
|Subjects:||Helium neutral atoms|
Potential energy functions
Ab initio calculations
|Publisher:||American Institute of Physics|
|Source:||Journal of chemical physics, 8 Feb. 2002, v. 116, no. 6, p. 2395-2399.|
|Abstract:||Close-coupling calculations of bound rotational and vibrational states are carried out on a new intermolecular potential energy function based on 200 energies of the He．NO⁺ cationic complex calculated at the coupled-cluster single double (triple)/aug-cc-pV5Z ab initio level of theory at a range of geometries and point-by-point corrected for basis set superposition error. The potential energy function is constructed by combining the reciprocal power reproducing kernel Hilbert space interpolation with Gauss–Legendre quadrature. The best estimate of the intermolecular dissociation energy, Dₑ, is 198±4 cm⁻1, obtained by extrapolations to the complete basis set limit, and calculating estimates for relativistic effects and core and core-valence correlation effects.|
|Rights:||© 2002 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, E. P. F. Lee & T. G. Wright et al., J. Chem. Phys. 116, 2395 (2002) and may be found at http://link.aip.org/link/?jcp/116/2395.|
|Appears in Collections:||ABCT Journal/Magazine Articles|
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