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Title: The intermolecular potential energy surface of the He.NO⁺ cationic complex
Authors: Soldán, Pavel
Lee, Edmond P. F.
Wright, Timothy G.
Subjects: Helium neutral atoms
Nitrogen compounds
Positive ions
Potential energy functions
Rotational states
Vibrational states
Hilbert spaces
Dissociation energies
Ab initio calculations
Bound states
Relativistic corrections
Issue Date: 8-Feb-2002
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
Type: Journal/Magazine Article
DOI: 10.1063/1.1433507
ISSN: 1089-7690 (online)
0021-9606 (print)
Appears in Collections:ABCT Journal/Magazine Articles

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