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High-quality interatomic potential for Li+ center dot He
journal contribution
posted on 2023-06-08, 07:21 authored by Pavel Soldan, Edmond P F Lee, Jerome Lozeille, John N Murrell, Timothy G WrightCCSD(T)/aug-cc-pVQZ and CCSD(T)/aug-cc-pV5Z methods have been employed to obtain accurate interatomic potentials for Li+e, from which spectroscopic parameters are derived. A potential is presented using the larger basis set consisting of 91 points (R?1.3 Å). An accurate value for the long-range D4 parameter could be obtained from the potential, but it was not possible to extract higher Dn terms. Since accurate values for Dn (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.
History
Publication status
- Published
Journal
Chemical Physics LettersISSN
0009-2614Publisher
ElsevierExternal DOI
Issue
3-4Volume
343Page range
429-436Pages
8.0Department affiliated with
- Chemistry Publications
Notes
JM directed the theoretical studies in collaboration with spectrosopists then at Sussex (TGW) and co authored the paper. The paper probes the nature of the interatomic potential and how many ro-vibronic levels are sustained, important for understanding the transport properties of cations in inert gases.Full text available
- No
Peer reviewed?
- Yes
Legacy Posted Date
2012-02-06Usage metrics
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