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
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
3 August 2001
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), .
(doi:10.1016/S0009-2614(01)00717-5).
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
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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
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Date deposited: 13 Feb 2006
Last modified: 15 Mar 2024 06:17
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Contributors
Author:
Pavel Soldan
Author:
Edmond P. F. Lee
Author:
Jerôme Lozeille
Author:
John N. Murrell
Author:
Timothy G. Wright
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