The University of Southampton
University of Southampton Institutional Repository

High-quality interatomic potential for Li+ cente ·He

High-quality interatomic potential for Li+ cente ·He
High-quality interatomic potential for Li+ cente ·He
CCSD(T)/aug-cc-pVQZ and CCSD(T)/aug-cc-pV5Z methods have been employed to obtain accurate interatomic potentials for Li+ . He, from which spectroscopic parameters are, derived. A potential is presented using the larger basis set consisting of 91 points (R greater than or equal to 1.3 Angstrom). An accurate value for the long-range D-4 parameter could be obtained from the potential, but it was not possible to extract higher D-n terms. Since accurate values for D-n (n = 4, 6, 7 and 8) could be derived from literature data, these parameters were fixed (and damped), allowing the short-range potential to be fitted accurately to a Born-Mayer potential. Article Outline 1. Introduction and background 2. Theoretical methods 3. Comparison of the potential with previous results 3.1. Equilibrium separation and dissociation energy 3.2. The interatomic potential and spectroscopy of Li+ · He 3.3. Fitting the interatomic parameters 4. Conclusions Acknowledgements
rare-gas systems, dispersion coefficients, perturbation-theory, noble-gases, polarizabilities, ions, hyperpolarizabilities, quadrupole, helium, dipole
0009-2614
429-436
Soldan, Pavel
d6525c19-af85-4511-87f8-78560318c110
Lee, Edmond P. F.
f47c6d5d-2d1f-4f03-a3ff-03658812d80b
Lozeille, Jerôme
0b9924cc-8fe4-4550-b21f-2ddc7b03f47b
Murrell, John N.
b777c2ce-0f5d-48c9-92ae-6aefad39b30e
Wright, Timothy G.
20c2bf2d-6181-4571-9fdc-af171ad62cd5
Soldan, Pavel
d6525c19-af85-4511-87f8-78560318c110
Lee, Edmond P. F.
f47c6d5d-2d1f-4f03-a3ff-03658812d80b
Lozeille, Jerôme
0b9924cc-8fe4-4550-b21f-2ddc7b03f47b
Murrell, John N.
b777c2ce-0f5d-48c9-92ae-6aefad39b30e
Wright, Timothy G.
20c2bf2d-6181-4571-9fdc-af171ad62cd5

Soldan, Pavel, Lee, Edmond P. F., Lozeille, Jerôme, Murrell, John N. and Wright, Timothy G. (2001) High-quality interatomic potential for Li+ cente ·He. Chemical Physics Letters, 343 (3-4), 429-436. (doi:10.1016/S0009-2614(01)00717-5).

Record type: Article

Abstract

CCSD(T)/aug-cc-pVQZ and CCSD(T)/aug-cc-pV5Z methods have been employed to obtain accurate interatomic potentials for Li+ . He, from which spectroscopic parameters are, derived. A potential is presented using the larger basis set consisting of 91 points (R greater than or equal to 1.3 Angstrom). An accurate value for the long-range D-4 parameter could be obtained from the potential, but it was not possible to extract higher D-n terms. Since accurate values for D-n (n = 4, 6, 7 and 8) could be derived from literature data, these parameters were fixed (and damped), allowing the short-range potential to be fitted accurately to a Born-Mayer potential. Article Outline 1. Introduction and background 2. Theoretical methods 3. Comparison of the potential with previous results 3.1. Equilibrium separation and dissociation energy 3.2. The interatomic potential and spectroscopy of Li+ · He 3.3. Fitting the interatomic parameters 4. Conclusions Acknowledgements

Full text not available from this repository.

More information

Published date: 3 August 2001
Keywords: rare-gas systems, dispersion coefficients, perturbation-theory, noble-gases, polarizabilities, ions, hyperpolarizabilities, quadrupole, helium, dipole

Identifiers

Local EPrints ID: 19621
URI: http://eprints.soton.ac.uk/id/eprint/19621
ISSN: 0009-2614
PURE UUID: eaf29322-4c85-49e7-8412-5e2654f0fee0

Catalogue record

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

Export record

Altmetrics

Download statistics

Downloads from ePrints over the past year. Other digital versions may also be available to download e.g. from the publisher's website.

View more statistics

Atom RSS 1.0 RSS 2.0

Contact ePrints Soton: eprints@soton.ac.uk

ePrints Soton supports OAI 2.0 with a base URL of http://eprints.soton.ac.uk/cgi/oai2

This repository has been built using EPrints software, developed at the University of Southampton, but available to everyone to use.

We use cookies to ensure that we give you the best experience on our website. If you continue without changing your settings, we will assume that you are happy to receive cookies on the University of Southampton website.

×