Please use this identifier to cite or link to this item: http://hdl.handle.net/10397/5102
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Title: The intermolecular potential energy surface of the He.NO⁺ cationic complex
Authors: Soldán, P
Lee, EPF
Wright, TG
Issue Date: 8-Feb-2002
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.
Keywords: Helium neutral atoms
Nitrogen compounds
Positive ions
Potential energy functions
Rotational states
Vibrational states
Hilbert spaces
Dissociation energies
Quasimolecules
Ab initio calculations
Bound states
Relativistic corrections
Publisher: American Institute of Physics
Journal: Journal of chemical physics 
ISSN: 0021-9606
EISSN: 1089-7690
DOI: 10.1063/1.1433507
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.
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