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

By Pavel Soldán, Edmond P.F. Lee and Timothy G. Wright


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

Topics: QD, QC
Year: 2002
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Provided by: e-Prints Soton

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