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Static dipole polarizabilities (?) and static second hyperpolarizabilities (?) of the rare gas atoms (He-Rn)

Static dipole polarizabilities (?) and static second hyperpolarizabilities (?) of the rare gas atoms (He-Rn)
Static dipole polarizabilities (?) and static second hyperpolarizabilities (?) of the rare gas atoms (He-Rn)
Static polarizabilities, ?, and static second hyperpolarizabilities, ?, of the rare gas atoms, He-Rn, are investigated employing CCSD(T) calculations and large basis sets. For the lighter atoms, He-Kr, x-aug-cc-pVXZ basis sets were employed in order to test convergence (x = s-5; X=D-6). Further basis sets were employed for He in order to investigate basis set requirements. For the heavier species, effective core potentials (ECPs) are employed, together with a large, flexible valence space. alpha and gamma were obtained by fitting the energies to standard expressions.
multipole polarizabilities, dispersion coefficients, response properties, noble-gases, sets, neon, ar, kr, xe
1463-9076
4661-4666
Soldan, Pavel
d6525c19-af85-4511-87f8-78560318c110
Lee, Edmond P. F.
f47c6d5d-2d1f-4f03-a3ff-03658812d80b
Wright, Timothy G.
20c2bf2d-6181-4571-9fdc-af171ad62cd5
Soldan, Pavel
d6525c19-af85-4511-87f8-78560318c110
Lee, Edmond P. F.
f47c6d5d-2d1f-4f03-a3ff-03658812d80b
Wright, Timothy G.
20c2bf2d-6181-4571-9fdc-af171ad62cd5

Soldan, Pavel, Lee, Edmond P. F. and Wright, Timothy G. (2001) Static dipole polarizabilities (?) and static second hyperpolarizabilities (?) of the rare gas atoms (He-Rn). Physical Chemistry Chemical Physics, 3 (21), 4661-4666. (doi:10.1039/b105433n).

Record type: Article

Abstract

Static polarizabilities, ?, and static second hyperpolarizabilities, ?, of the rare gas atoms, He-Rn, are investigated employing CCSD(T) calculations and large basis sets. For the lighter atoms, He-Kr, x-aug-cc-pVXZ basis sets were employed in order to test convergence (x = s-5; X=D-6). Further basis sets were employed for He in order to investigate basis set requirements. For the heavier species, effective core potentials (ECPs) are employed, together with a large, flexible valence space. alpha and gamma were obtained by fitting the energies to standard expressions.

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More information

Published date: 2001
Keywords: multipole polarizabilities, dispersion coefficients, response properties, noble-gases, sets, neon, ar, kr, xe

Identifiers

Local EPrints ID: 19622
URI: http://eprints.soton.ac.uk/id/eprint/19622
ISSN: 1463-9076
PURE UUID: c75daccd-dee7-49ac-8da1-b96d738f8e06

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Date deposited: 13 Feb 2006
Last modified: 15 Jul 2019 19:26

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Contributors

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

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