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The intermolecular potential energy surface of the He·NO+ cationic complex

The intermolecular potential energy surface of the He·NO+ cationic complex
The intermolecular potential energy surface of the He·NO+ cationic complex
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.
correlated molecular calculations, ab-initio calculations, basis-set, convergence, gaussian-basis sets, ar-no+, gas, ne
0021-9606
2395-2399
Soldán, Pavel
a58f438f-bf0a-42bb-8efe-98c8d2eb6fbc
Lee, Edmond P.F.
f47c6d5d-2d1f-4f03-a3ff-03658812d80b
Wright, Timothy G.
20c2bf2d-6181-4571-9fdc-af171ad62cd5
Soldán, Pavel
a58f438f-bf0a-42bb-8efe-98c8d2eb6fbc
Lee, Edmond P.F.
f47c6d5d-2d1f-4f03-a3ff-03658812d80b
Wright, Timothy G.
20c2bf2d-6181-4571-9fdc-af171ad62cd5

Soldán, Pavel, Lee, Edmond P.F. and Wright, Timothy G. (2002) The intermolecular potential energy surface of the He·NO+ cationic complex. Journal of Chemical Physics, 116 (6), 2395-2399. (doi:10.1063/1.1433507).

Record type: Article

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.

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Published date: 8 February 2002
Keywords: correlated molecular calculations, ab-initio calculations, basis-set, convergence, gaussian-basis sets, ar-no+, gas, ne
Organisations: Chemistry

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Local EPrints ID: 19857
URI: http://eprints.soton.ac.uk/id/eprint/19857
ISSN: 0021-9606
PURE UUID: c88a81d8-6446-4310-aa58-aab8678ee90d

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Date deposited: 22 Feb 2006
Last modified: 08 Jan 2022 12:50

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Contributors

Author: Pavel Soldán
Author: Edmond P.F. Lee
Author: Timothy G. Wright

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